[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone

C35H36ClN9O3 — CID 168859484

About [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone

[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone (PubChem CID 168859484) has the molecular formula C35H36ClN9O3 and a molecular weight of 666.19 g/mol. Its IUPAC name is [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone
• PubChem CID: 168859484
• Molecular Formula: C35H36ClN9O3
• Molecular Weight: 666.19 g/mol
• Exact Mass: 665.26
• IUPAC Name: [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4ccnc(Cl)n4)C3)c12
• InChI: InChI=1S/C35H36ClN9O3/c1-48-28-13-23(33(46)44-18-22-6-7-26(44)29(22)37)11-25-30(28)45(17-20-14-42(15-20)34(47)24-8-10-39-35(36)41-24)32(40-25)27-12-21-3-2-9-38-31(21)43(27)16-19-4-5-19/h2-3,8-13,19-20,22,26,29H,4-7,14-18,37H2,1H3/t22-,26-,29-/m1/s1
• InChIKey: ABUCMDZQURLNJB-HTVKSSQMSA-N
• XLogP: 4.25
• TPSA: 137.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.19
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone?

The IUPAC name of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone (CID 168859484) is [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone.

What is the SMILES notation for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone?

The canonical SMILES for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(C(=O)c4ccnc(Cl)n4)C3)c12.

What is the InChIKey of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone?

The InChIKey is ABUCMDZQURLNJB-HTVKSSQMSA-N. The full InChI is InChI=1S/C35H36ClN9O3/c1-48-28-13-23(33(46)44-18-22-6-7-26(44)29(22)37)11-25-30(28)45(17-20-14-42(15-20)34(47)24-8-10-39-35(36)41-24)32(40-25)27-12-21-3-2-9-38-31(21)43(27)16-19-4-5-19/h2-3,8-13,19-20,22,26,29H,4-7,14-18,37H2,1H3/t22-,26-,29-/m1/s1.

What are the key properties of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone?

[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone has a molecular weight of 666.19 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone is sourced from PubChem (CID 168859484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).