[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea

C35H38N8O3 — CID 166494124

About [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea

[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea (PubChem CID 166494124) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea.

Molecular Properties

• Compound Name: [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea
• PubChem CID: 166494124
• Molecular Formula: C35H38N8O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(NC(N)=O)c5C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H38N8O3/c1-18-23(5-4-6-24(18)40-35(37)45)25-11-9-20-14-28(42(32(20)38-25)16-19-7-8-19)33-39-26-13-22(15-29(46-3)31(26)41(33)2)34(44)43-17-21-10-12-27(43)30(21)36/h4-6,9,11,13-15,19,21,27,30H,7-8,10,12,16-17,36H2,1-3H3,(H3,37,40,45)/t21?,27?,30-/m1/s1
• InChIKey: VFJVXDGPJRPCSG-CRLCSLCLSA-N
• XLogP: 5.04
• TPSA: 146.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea?

The IUPAC name of [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea (CID 166494124) is [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea.

What is the SMILES notation for [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea?

The canonical SMILES for [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(NC(N)=O)c5C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea?

The InChIKey is VFJVXDGPJRPCSG-CRLCSLCLSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-18-23(5-4-6-24(18)40-35(37)45)25-11-9-20-14-28(42(32(20)38-25)16-19-7-8-19)33-39-26-13-22(15-29(46-3)31(26)41(33)2)34(44)43-17-21-10-12-27(43)30(21)36/h4-6,9,11,13-15,19,21,27,30H,7-8,10,12,16-17,36H2,1-3H3,(H3,37,40,45)/t21?,27?,30-/m1/s1.

What are the key properties of [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea?

[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea has a molecular weight of 618.74 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methylphenyl]urea is sourced from PubChem (CID 166494124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).