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

C23H26N8 — CID 90381596

IUPAC2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(N3CCCC3)n2)n1
InChIInChI=1S/C23H26N8/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-10-6-7-11-30)16-12-17(16)22-25-18-8-4-5-9-20(18)29(22)3/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyQZVDLXRIPQJXGH-IRXDYDNUSA-N
MW414.52 g/mol
LogP3.43
Rot. Bonds4

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

2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole (PubChem CID 90381596) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
PubChem CID90381596
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(N3CCCC3)n2)n1
InChIInChI=1S/C23H26N8/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-10-6-7-11-30)16-12-17(16)22-25-18-8-4-5-9-20(18)29(22)3/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyQZVDLXRIPQJXGH-IRXDYDNUSA-N
XLogP3.43
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The IUPAC name of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole (CID 90381596) is 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(N3CCCC3)n2)n1.
What is the InChIKey of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
The InChIKey is QZVDLXRIPQJXGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N8/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-10-6-7-11-30)16-12-17(16)22-25-18-8-4-5-9-20(18)29(22)3/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole?
2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole has a molecular weight of 414.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole is sourced from PubChem (CID 90381596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).