7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C35H41Cl2N7O2 — CID 166720195

IUPAC7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3[C@H]2CC[C@@H](CN(C)C3CC(CCc4nc5cc(Cl)c(Cl)cc5[nH]4)C3)C2)c(OC)c1
InChIInChI=1S/C35H41Cl2N7O2/c1-43(25-12-21(13-25)5-9-33-41-30-16-28(36)29(37)17-31(30)42-33)19-22-4-7-24(14-22)44-11-10-27-34(39-20-40-35(27)44)38-18-23-6-8-26(45-2)15-32(23)46-3/h6,8,10-11,15-17,20-22,24-25H,4-5,7,9,12-14,18-19H2,1-3H3,(H,41,42)(H,38,39,40)/t21?,22-,24+,25?/m1/s1
InChIKeyYTRMDEONOPODIH-ZASJZCCUSA-N
MW662.67 g/mol
LogP7.93
Rot. Bonds12

About 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166720195) has the molecular formula C35H41Cl2N7O2 and a molecular weight of 662.67 g/mol. Its IUPAC name is 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166720195
Molecular FormulaC35H41Cl2N7O2
Molecular Weight662.67 g/mol
Exact Mass661.27
IUPAC Name7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2ccn3[C@H]2CC[C@@H](CN(C)C3CC(CCc4nc5cc(Cl)c(Cl)cc5[nH]4)C3)C2)c(OC)c1
InChIInChI=1S/C35H41Cl2N7O2/c1-43(25-12-21(13-25)5-9-33-41-30-16-28(36)29(37)17-31(30)42-33)19-22-4-7-24(14-22)44-11-10-27-34(39-20-40-35(27)44)38-18-23-6-8-26(45-2)15-32(23)46-3/h6,8,10-11,15-17,20-22,24-25H,4-5,7,9,12-14,18-19H2,1-3H3,(H,41,42)(H,38,39,40)/t21?,22-,24+,25?/m1/s1
InChIKeyYTRMDEONOPODIH-ZASJZCCUSA-N
XLogP7.93
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 166720195) is 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2ccn3[C@H]2CC[C@@H](CN(C)C3CC(CCc4nc5cc(Cl)c(Cl)cc5[nH]4)C3)C2)c(OC)c1.
What is the InChIKey of 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YTRMDEONOPODIH-ZASJZCCUSA-N. The full InChI is InChI=1S/C35H41Cl2N7O2/c1-43(25-12-21(13-25)5-9-33-41-30-16-28(36)29(37)17-31(30)42-33)19-22-4-7-24(14-22)44-11-10-27-34(39-20-40-35(27)44)38-18-23-6-8-26(45-2)15-32(23)46-3/h6,8,10-11,15-17,20-22,24-25H,4-5,7,9,12-14,18-19H2,1-3H3,(H,41,42)(H,38,39,40)/t21?,22-,24+,25?/m1/s1.
What are the key properties of 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 662.67 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-3-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166720195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).