4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile

C32H29ClN8O2S — CID 166017399

IUPAC4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3csc4ccc(Cl)cc34)n(CC3CN(c4ccnc(C#N)n4)C3)c12
InChIInChI=1S/C32H29ClN8O2S/c1-43-25-9-19(32(42)40-15-18-2-4-24(40)29(18)35)8-23-30(25)41(14-17-12-39(13-17)28-6-7-36-27(11-34)38-28)31(37-23)22-16-44-26-5-3-20(33)10-21(22)26/h3,5-10,16-18,24,29H,2,4,12-15,35H2,1H3/t18?,24?,29-/m1/s1
InChIKeyLYARHMXEYCMYKU-YBDQXOCLSA-N
MW625.16 g/mol
LogP4.94
Rot. Bonds6

About 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile

4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 166017399) has the molecular formula C32H29ClN8O2S and a molecular weight of 625.16 g/mol. Its IUPAC name is 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID166017399
Molecular FormulaC32H29ClN8O2S
Molecular Weight625.16 g/mol
Exact Mass624.18
IUPAC Name4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3csc4ccc(Cl)cc34)n(CC3CN(c4ccnc(C#N)n4)C3)c12
InChIInChI=1S/C32H29ClN8O2S/c1-43-25-9-19(32(42)40-15-18-2-4-24(40)29(18)35)8-23-30(25)41(14-17-12-39(13-17)28-6-7-36-27(11-34)38-28)31(37-23)22-16-44-26-5-3-20(33)10-21(22)26/h3,5-10,16-18,24,29H,2,4,12-15,35H2,1H3/t18?,24?,29-/m1/s1
InChIKeyLYARHMXEYCMYKU-YBDQXOCLSA-N
XLogP4.94
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.16
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile (CID 166017399) is 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3csc4ccc(Cl)cc34)n(CC3CN(c4ccnc(C#N)n4)C3)c12.
What is the InChIKey of 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is LYARHMXEYCMYKU-YBDQXOCLSA-N. The full InChI is InChI=1S/C32H29ClN8O2S/c1-43-25-9-19(32(42)40-15-18-2-4-24(40)29(18)35)8-23-30(25)41(14-17-12-39(13-17)28-6-7-36-27(11-34)38-28)31(37-23)22-16-44-26-5-3-20(33)10-21(22)26/h3,5-10,16-18,24,29H,2,4,12-15,35H2,1H3/t18?,24?,29-/m1/s1.
What are the key properties of 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile?
4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 625.16 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(5-chloro-1-benzothiophen-3-yl)-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 166017399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).