1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-[(2-oxo-1-pyridin-2-ylpyridin-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2.1.2 InChI

InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1

2.1.3 InChI Key

BWINBHTTZLVXGT-NVXWUHKLSA-N

2.1.4 Canonical SMILES

CNC1=CC(=NC2=C(C=NN12)C(=O)NC3CCC3OC)NC4=CC=CN(C4=O)C5=CC=CC=N5

2.1.5 Isomeric SMILES

CNC1=CC(=NC2=C(C=NN12)C(=O)N[C@@H]3CC[C@H]3OC)NC4=CC=CN(C4=O)C5=CC=CC=N5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ndi-034858

2. C293mns6tq

3. Schembl20678921

4. Gtpl12155

5. Bdbm424361

6. Ndi034858

7. Us10508120, Compound I-816

8. Us10508120, Compound I-908

9. Hy-150096

10. Cs-0609920

11. Compound I-908 [us20190256519a1]

12. 2272904-53-5

13. N-[(1r,2r)-2-methoxycyclobutyl]-7-(methylamino)-5-[(2-oxo-1-pyridin-2-ylpyridin-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

14. Pyrazolo(1,5-a)pyrimidine-3-carboxamide, N-((1r,2r)-2-methoxycyclobutyl)-7-(methylamino)-5-((2-oxo(1(2h),2'-bipyridin)-3-yl)amino)-

2.3 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄N₈O₃
Molecular Weight	460.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	460.19713666 g/mol
Monoisotopic Mass	460.19713666 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	835
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

NDI-034858

NDI-034858

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