4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile

C33H33N9O2 — CID 166493554

About 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile

4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile (PubChem CID 166493554) has the molecular formula C33H33N9O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile
• PubChem CID: 166493554
• Molecular Formula: C33H33N9O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.28
• IUPAC Name: 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccnc(C#N)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H33N9O2/c1-40-30-24(11-21(13-27(30)44-2)33(43)42-17-20-5-7-25(42)29(20)35)38-32(40)26-12-19-6-8-28(37-22-9-10-36-23(14-22)15-34)39-31(19)41(26)16-18-3-4-18/h6,8-14,18,20,25,29H,3-5,7,16-17,35H2,1-2H3,(H,36,37,39)/t20-,25-,29-/m1/s1
• InChIKey: XECJCYKKIPPDSU-VPGDJBLGSA-N
• XLogP: 4.58
• TPSA: 139.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile?

The IUPAC name of 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile (CID 166493554) is 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile?

The canonical SMILES for 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(Nc5ccnc(C#N)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile?

The InChIKey is XECJCYKKIPPDSU-VPGDJBLGSA-N. The full InChI is InChI=1S/C33H33N9O2/c1-40-30-24(11-21(13-27(30)44-2)33(43)42-17-20-5-7-25(42)29(20)35)38-32(40)26-12-19-6-8-28(37-22-9-10-36-23(14-22)15-34)39-31(19)41(26)16-18-3-4-18/h6,8-14,18,20,25,29H,3-5,7,16-17,35H2,1-2H3,(H,36,37,39)/t20-,25-,29-/m1/s1.

What are the key properties of 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile?

4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile has a molecular weight of 587.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[(1R,4R,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]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 166493554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).