2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C23H27N9 — CID 71549820

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(N3CCCC3)n2)n1
InChIInChI=1S/C23H27N9/c1-15-24-16(2)32(28-15)21-12-20(26-23(27-21)30-10-6-7-11-30)31-13-17(14-31)22-25-18-8-4-5-9-19(18)29(22)3/h4-5,8-9,12,17H,6-7,10-11,13-14H2,1-3H3
InChIKeyQNJHCIIJBBSKAM-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.76
Rot. Bonds4

About 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549820) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549820
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(N3CCCC3)n2)n1
InChIInChI=1S/C23H27N9/c1-15-24-16(2)32(28-15)21-12-20(26-23(27-21)30-10-6-7-11-30)31-13-17(14-31)22-25-18-8-4-5-9-19(18)29(22)3/h4-5,8-9,12,17H,6-7,10-11,13-14H2,1-3H3
InChIKeyQNJHCIIJBBSKAM-UHFFFAOYSA-N
XLogP2.76
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5,8-Dimethyl-2-[2-(2-phenyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 90024886
2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
CID 72704532
4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
CID 3968241
3-(3,5-Dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6401200
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
CID 138857397
4-(3,5-dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-a]quinoxaline
CID 658284
5-Ethyl-2-methylbenzo[4,5]imidazo[1,2-a]pyrazolo[1,5-c][1,3,5]triazine
CID 947806
4-(3,5-dimethyl-1H-pyrazol-1-yl)tetrazolo[1,5-a]quinoxaline
CID 1509786
3-(4-Butyl-3,5-dimethyl-1-pyrazolyl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 658282
2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethyl-ethanamine
CID 5271993
1-[[1-(2-Pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5271996
1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole
CID 5271999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549820) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(N3CCCC3)n2)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is QNJHCIIJBBSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9/c1-15-24-16(2)32(28-15)21-12-20(26-23(27-21)30-10-6-7-11-30)31-13-17(14-31)22-25-18-8-4-5-9-19(18)29(22)3/h4-5,8-9,12,17H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 429.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).