4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile

C37H39N9O2 — CID 166017314

IUPAC4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C[C@H]3CCN(c4ccnc(C#N)n4)C3)c12
InChIInChI=1S/C37H39N9O2/c1-48-31-16-26(37(47)45-21-25-8-9-29(45)34(25)39)14-27-35(31)46(20-23-11-13-43(18-23)33-10-12-40-32(17-38)42-33)36(41-27)30-15-24-4-2-3-5-28(24)44(30)19-22-6-7-22/h2-5,10,12,14-16,22-23,25,29,34H,6-9,11,13,18-21,39H2,1H3/t23-,25?,29?,34+/m0/s1
InChIKeyYPKPCBRJNFQLKH-HDSCFYCZSA-N
MW641.78 g/mol
LogP4.83
Rot. Bonds8

About 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 166017314) has the molecular formula C37H39N9O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID166017314
Molecular FormulaC37H39N9O2
Molecular Weight641.78 g/mol
Exact Mass641.32
IUPAC Name4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C[C@H]3CCN(c4ccnc(C#N)n4)C3)c12
InChIInChI=1S/C37H39N9O2/c1-48-31-16-26(37(47)45-21-25-8-9-29(45)34(25)39)14-27-35(31)46(20-23-11-13-43(18-23)33-10-12-40-32(17-38)42-33)36(41-27)30-15-24-4-2-3-5-28(24)44(30)19-22-6-7-22/h2-5,10,12,14-16,22-23,25,29,34H,6-9,11,13,18-21,39H2,1H3/t23-,25?,29?,34+/m0/s1
InChIKeyYPKPCBRJNFQLKH-HDSCFYCZSA-N
XLogP4.83
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 153402148
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone
CID 166017660
3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
CID 166017283
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 166017431
[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 166017582
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 166017592
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone
CID 166017185
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone
CID 166017673
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone
CID 166017292
[(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
[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
CID 146346845
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017404

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 166017314) is 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C[C@H]3CCN(c4ccnc(C#N)n4)C3)c12.
What is the InChIKey of 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is YPKPCBRJNFQLKH-HDSCFYCZSA-N. The full InChI is InChI=1S/C37H39N9O2/c1-48-31-16-26(37(47)45-21-25-8-9-29(45)34(25)39)14-27-35(31)46(20-23-11-13-43(18-23)33-10-12-40-32(17-38)42-33)36(41-27)30-15-24-4-2-3-5-28(24)44(30)19-22-6-7-22/h2-5,10,12,14-16,22-23,25,29,34H,6-9,11,13,18-21,39H2,1H3/t23-,25?,29?,34+/m0/s1.
What are the key properties of 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 641.78 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 166017314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).