CC(COC1CCCCO1)N2C=C(C3=CN=CN=C32)C(=O)C4=CC(=CN=C4)Br
Name: (5-bromo-3-pyridinyl)-[7-[(2R)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILES: CC(COC1CCCCO1)N2C=C(C3=CN=CN=C32)C(=O)C4=CC(=CN=C4)Br

Molecular Processing

Molecular formula
C20H21BrN4O3
Molecular weight
445.32
Exact mass
444.0797
XLogP
3.92
TPSA
79.13
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
28
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
107.15

Supplementary Information

InChIKey: WUUOQKAMVWURGW-YJJYDOSJSA-N
Synonyme
SCHEMBL12984987WUUOQKAMVWURGW-YJJYDOSJSA-N(5-Bromopyridin-3-yl){7-[(1R)-1-methyl-2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}methanone
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