[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H34N8O2 — CID 166493365

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(N)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H34N8O2/c1-38-29-23(11-21(13-26(29)42-2)32(41)40-16-20-6-9-24(40)28(20)34)37-31(38)25-12-18-5-8-22(19-7-10-27(33)35-14-19)36-30(18)39(25)15-17-3-4-17/h5,7-8,10-14,17,20,24,28H,3-4,6,9,15-16,34H2,1-2H3,(H2,33,35)/t20?,24?,28-/m1/s1
InChIKeyAUZJOFVCUZBSHC-QMCAYLGFSA-N
MW562.68 g/mol
LogP4.21
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493365) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493365
Molecular FormulaC32H34N8O2
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(N)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H34N8O2/c1-38-29-23(11-21(13-26(29)42-2)32(41)40-16-20-6-9-24(40)28(20)34)37-31(38)25-12-18-5-8-22(19-7-10-27(33)35-14-19)36-30(18)39(25)15-17-3-4-17/h5,7-8,10-14,17,20,24,28H,3-4,6,9,15-16,34H2,1-2H3,(H2,33,35)/t20?,24?,28-/m1/s1
InChIKeyAUZJOFVCUZBSHC-QMCAYLGFSA-N
XLogP4.21
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493365) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(N)nc5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is AUZJOFVCUZBSHC-QMCAYLGFSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-38-29-23(11-21(13-26(29)42-2)32(41)40-16-20-6-9-24(40)28(20)34)37-31(38)25-12-18-5-8-22(19-7-10-27(33)35-14-19)36-30(18)39(25)15-17-3-4-17/h5,7-8,10-14,17,20,24,28H,3-4,6,9,15-16,34H2,1-2H3,(H2,33,35)/t20?,24?,28-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 562.68 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(6-amino-3-pyridinyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).