2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide

C21H27N7O — CID 23433052

IUPAC2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCN1CCCN(CCNc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C21H27N7O/c1-27-9-3-10-28(13-12-27)11-8-23-18-7-6-15(14-24-18)21-25-17-5-2-4-16(20(22)29)19(17)26-21/h2,4-7,14H,3,8-13H2,1H3,(H2,22,29)(H,23,24)(H,25,26)
InChIKeyMUNSVSBXCFSLEW-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.77
Rot. Bonds6

About 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide

2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (PubChem CID 23433052) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
PubChem CID23433052
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
SMILESCN1CCCN(CCNc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C21H27N7O/c1-27-9-3-10-28(13-12-27)11-8-23-18-7-6-15(14-24-18)21-25-17-5-2-4-16(20(22)29)19(17)26-21/h2,4-7,14H,3,8-13H2,1H3,(H2,22,29)(H,23,24)(H,25,26)
InChIKeyMUNSVSBXCFSLEW-UHFFFAOYSA-N
XLogP1.77
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Idelalisib
CID 11625818
Dabigatran
CID 216210
Alosetron
CID 2099
Veliparib
CID 11960529
Ramosetron
CID 108000
Alosetron Hydrochloride
CID 60758
Ramosetron Hydrochloride
CID 107999
Felcisetrag
CID 11961293
2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide
CID 9925908
AR-H047108
CID 9864291
Acalisib
CID 11618268
Dabigatran Ethyl Ester
CID 446804

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide (CID 23433052) is 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is CN1CCCN(CCNc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1.
What is the InChIKey of 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is MUNSVSBXCFSLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-27-9-3-10-28(13-12-27)11-8-23-18-7-6-15(14-24-18)21-25-17-5-2-4-16(20(22)29)19(17)26-21/h2,4-7,14H,3,8-13H2,1H3,(H2,22,29)(H,23,24)(H,25,26).
What are the key properties of 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide?
2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 23433052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).