[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

C35H39N9O4S — CID 168859538

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 168859538) has the molecular formula C35H39N9O4S and a molecular weight of 681.82 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 168859538
• Molecular Formula: C35H39N9O4S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.28
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(c4ccnc(S(C)(=O)=O)n4)C3)c12
• InChI: InChI=1S/C35H39N9O4S/c1-48-28-14-24(34(45)43-19-23-7-8-26(43)30(23)36)12-25-31(28)44(18-21-15-41(16-21)29-9-11-38-35(40-29)49(2,46)47)33(39-25)27-13-22-4-3-10-37-32(22)42(27)17-20-5-6-20/h3-4,9-14,20-21,23,26,30H,5-8,15-19,36H2,1-2H3/t23-,26-,30-/m1/s1
• InChIKey: WBMTYAVSLRZZDK-XUQXIDOOSA-N
• XLogP: 3.36
• TPSA: 154.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (CID 168859538) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

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

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The InChIKey is WBMTYAVSLRZZDK-XUQXIDOOSA-N. The full InChI is InChI=1S/C35H39N9O4S/c1-48-28-14-24(34(45)43-19-23-7-8-26(43)30(23)36)12-25-31(28)44(18-21-15-41(16-21)29-9-11-38-35(40-29)49(2,46)47)33(39-25)27-13-22-4-3-10-37-32(22)42(27)17-20-5-6-20/h3-4,9-14,20-21,23,26,30H,5-8,15-19,36H2,1-2H3/t23-,26-,30-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 681.82 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(2-methylsulfonylpyrimidin-4-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 168859538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).