[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H35N9O3 — CID 166493520

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1nccc(Nc2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)n1
InChIInChI=1S/C32H35N9O3/c1-39-28-21(12-20(14-24(28)43-2)31(42)41-16-19-6-8-22(41)27(19)33)35-30(39)23-13-18-7-9-25(36-26-10-11-34-32(38-26)44-3)37-29(18)40(23)15-17-4-5-17/h7,9-14,17,19,22,27H,4-6,8,15-16,33H2,1-3H3,(H,34,36,37,38)/t19?,22?,27-/m1/s1
InChIKeyUVGMVLLXKYRSQH-XTMOMDIJSA-N
MW593.69 g/mol
LogP4.11
Rot. Bonds8

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493520) has the molecular formula C32H35N9O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493520
Molecular FormulaC32H35N9O3
Molecular Weight593.69 g/mol
Exact Mass593.29
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1nccc(Nc2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)n1
InChIInChI=1S/C32H35N9O3/c1-39-28-21(12-20(14-24(28)43-2)31(42)41-16-19-6-8-22(41)27(19)33)35-30(39)23-13-18-7-9-25(36-26-10-11-34-32(38-26)44-3)37-29(18)40(23)15-17-4-5-17/h7,9-14,17,19,22,27H,4-6,8,15-16,33H2,1-3H3,(H,34,36,37,38)/t19?,22?,27-/m1/s1
InChIKeyUVGMVLLXKYRSQH-XTMOMDIJSA-N
XLogP4.11
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493520) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1nccc(Nc2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)n1.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is UVGMVLLXKYRSQH-XTMOMDIJSA-N. The full InChI is InChI=1S/C32H35N9O3/c1-39-28-21(12-20(14-24(28)43-2)31(42)41-16-19-6-8-22(41)27(19)33)35-30(39)23-13-18-7-9-25(36-26-10-11-34-32(38-26)44-3)37-29(18)40(23)15-17-4-5-17/h7,9-14,17,19,22,27H,4-6,8,15-16,33H2,1-3H3,(H,34,36,37,38)/t19?,22?,27-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]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-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 593.69 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methoxypyrimidin-4-yl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).