1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide

C22H25ClN6O — CID 67975108

IUPAC1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)c(Nc3nc4ccc(N5CCCC5)cc4[nH]3)c2)CC1
InChIInChI=1S/C22H25ClN6O/c23-16-5-3-14(13-25-20(30)22(24)7-8-22)11-18(16)27-21-26-17-6-4-15(12-19(17)28-21)29-9-1-2-10-29/h3-6,11-12H,1-2,7-10,13,24H2,(H,25,30)(H2,26,27,28)
InChIKeyRWELUHJHUMQHRO-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.67
Rot. Bonds6

About 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide

1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 67975108) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID67975108
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)c(Nc3nc4ccc(N5CCCC5)cc4[nH]3)c2)CC1
InChIInChI=1S/C22H25ClN6O/c23-16-5-3-14(13-25-20(30)22(24)7-8-22)11-18(16)27-21-26-17-6-4-15(12-19(17)28-21)29-9-1-2-10-29/h3-6,11-12H,1-2,7-10,13,24H2,(H,25,30)(H2,26,27,28)
InChIKeyRWELUHJHUMQHRO-UHFFFAOYSA-N
XLogP3.67
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
CID 89035301
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
1-amino-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119835798
6-(4-aminopiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
CID 141181263
2-chloro-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-5-piperidin-1-ylbenzamide
CID 137303331
1-amino-N-[4-(azepan-1-yl)phenyl]cyclopropane-1-carboxamide
CID 65463655
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119867290
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
6-methyl-N-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-amine
CID 110376992

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide (CID 67975108) is 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide is NC1(C(=O)NCc2ccc(Cl)c(Nc3nc4ccc(N5CCCC5)cc4[nH]3)c2)CC1.
What is the InChIKey of 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is RWELUHJHUMQHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-16-5-3-14(13-25-20(30)22(24)7-8-22)11-18(16)27-21-26-17-6-4-15(12-19(17)28-21)29-9-1-2-10-29/h3-6,11-12H,1-2,7-10,13,24H2,(H,25,30)(H2,26,27,28).
What are the key properties of 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide?
1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67975108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).