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Chemistry

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Also known as: Schembl22216034, Bmf-219, Ex-a6548, 2448172-22-1

Molecular Formula

C₃₁H₃₄N₈O₃

Molecular Weight

566.7 g/mol

InChI Key

CPRLHPSXWZTPMC-XMMPIXPASA-N

1 2D Structure

BMF-219

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

2.1.2 InChI

InChI=1S/C31H34N8O3/c1-2-28(40)35-24-4-3-11-38(19-24)18-21-9-10-32-27(16-21)31(41)36-23-7-5-22(6-8-23)26-17-25-29(37-26)33-20-34-30(25)39-12-14-42-15-13-39/h2,5-10,16-17,20,24H,1,3-4,11-15,18-19H2,(H,35,40)(H,36,41)(H,33,34,37)/t24-/m1/s1

2.1.3 InChI Key

CPRLHPSXWZTPMC-XMMPIXPASA-N

2.1.4 Canonical SMILES

C=CC(=O)NC1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6

2.1.5 Isomeric SMILES

C=CC(=O)N[C@@H]1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl22216034

2. Bmf-219

3. Ex-a6548

4. 2448172-22-1

2.3 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₄N₈O₃
Molecular Weight	566.7 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	566.27538698 g/mol
Monoisotopic Mass	566.27538698 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	924
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1