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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

Synopsis

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Chemistry

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Also known as: Adatanserin hcl, Wy-50324 hcl, 144966-96-1, Adatanserin hydrochloride [usan], Wy 50324 hcl, Wy-50324-hcl

Molecular Formula

C₂₁H₃₂ClN₅O

Molecular Weight

406.0 g/mol

InChI Key

PPHCXMVJHQJEAK-UHFFFAOYSA-N

FDA UNII

48BX75B06D

1 2D Structure

Wy 50324

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C21H31N5O.ClH/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20;/h1-3,16-18H,4-15H2,(H,22,27);1H

2.1.3 InChI Key

PPHCXMVJHQJEAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCNC(=O)C23CC4CC(C2)CC(C4)C3)C5=NC=CC=N5.Cl

2.2 Other Identifiers

2.2.1 UNII

48BX75B06D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Adatanserin Hcl

2. Wy-50324 Hcl

3. 144966-96-1

4. Adatanserin Hydrochloride [usan]

5. Wy 50324 Hcl

6. Wy-50324-hcl

7. 48bx75b06d

8. N-(2-(4-(2-pyrimidinyl)-1-piperazinyl)ethyl)-1-adamantanecarboxamide Monohydrochloride

9. Adatanserin Hydrochloride (usan)

10. Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide, N-(2-(4-(2-pyrimidinyl)-1-piperazinyl)ethyl)-, Monohydrochloride

11. Unii-48bx75b06d

12. Schembl120908

13. Way-seb-324

14. Chembl2107510

15. Dtxsid60162855

16. Seb-324

17. Bdbm50544115

18. D02767

19. Q27259136

20. N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;hydrochloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₂ClN₅O
Molecular Weight	406.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	405.2295384 g/mol
Monoisotopic Mass	405.2295384 g/mol
Topological Polar Surface Area	61.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2