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BMF-219
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 Weight 566.7 g/mol
Molecular Formula C31H34N8O3
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass566.27538698 g/mol
Monoisotopic Mass566.27538698 g/mol
Topological Polar Surface Area128 Ų
Heavy Atom Count42
Formal Charge0
Complexity924
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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