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

C32H35N9O2 — CID 166493388

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-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(Nc5ccc(N)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H35N9O2/c1-39-29-22(11-20(13-25(29)43-2)32(42)41-16-19-5-8-23(41)28(19)34)37-31(39)24-12-18-6-10-27(36-21-7-9-26(33)35-14-21)38-30(18)40(24)15-17-3-4-17/h6-7,9-14,17,19,23,28H,3-5,8,15-16,34H2,1-2H3,(H2,33,35)(H,36,38)/t19?,23?,28-/m1/s1
InChIKeyYITCBNLDNWAOGC-MOELHUNNSA-N
MW577.69 g/mol
LogP4.29
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493388) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493388
Molecular FormulaC32H35N9O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-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(Nc5ccc(N)nc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H35N9O2/c1-39-29-22(11-20(13-25(29)43-2)32(42)41-16-19-5-8-23(41)28(19)34)37-31(39)24-12-18-6-10-27(36-21-7-9-26(33)35-14-21)38-30(18)40(24)15-17-3-4-17/h6-7,9-14,17,19,23,28H,3-5,8,15-16,34H2,1-2H3,(H2,33,35)(H,36,38)/t19?,23?,28-/m1/s1
InChIKeyYITCBNLDNWAOGC-MOELHUNNSA-N
XLogP4.29
TPSA142.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-1-(cyclopropylmethyl)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-[6-[(6-amino-3-pyridinyl)amino]-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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493388) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[(6-amino-3-pyridinyl)amino]-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)amino]-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)amino]-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(Nc5ccc(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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is YITCBNLDNWAOGC-MOELHUNNSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-39-29-22(11-20(13-25(29)43-2)32(42)41-16-19-5-8-23(41)28(19)34)37-31(39)24-12-18-6-10-27(36-21-7-9-26(33)35-14-21)38-30(18)40(24)15-17-3-4-17/h6-7,9-14,17,19,23,28H,3-5,8,15-16,34H2,1-2H3,(H2,33,35)(H,36,38)/t19?,23?,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)amino]-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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 577.69 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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)amino]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).