5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C31H28FN7 — CID 68751197

IUPAC5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H28FN7/c1-20-33-31-36-29(26(19-39(31)37-20)22-5-3-2-4-6-22)23-9-7-21(8-10-23)18-38-15-13-24(14-16-38)30-34-27-12-11-25(32)17-28(27)35-30/h2-12,17,19,24H,13-16,18H2,1H3,(H,34,35)
InChIKeyJLBXHIADLAERJV-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.16
Rot. Bonds5

About 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68751197) has the molecular formula C31H28FN7 and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68751197
Molecular FormulaC31H28FN7
Molecular Weight517.61 g/mol
Exact Mass517.24
IUPAC Name5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H28FN7/c1-20-33-31-36-29(26(19-39(31)37-20)22-5-3-2-4-6-22)23-9-7-21(8-10-23)18-38-15-13-24(14-16-38)30-34-27-12-11-25(32)17-28(27)35-30/h2-12,17,19,24H,13-16,18H2,1H3,(H,34,35)
InChIKeyJLBXHIADLAERJV-UHFFFAOYSA-N
XLogP6.16
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68751197) is 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JLBXHIADLAERJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7/c1-20-33-31-36-29(26(19-39(31)37-20)22-5-3-2-4-6-22)23-9-7-21(8-10-23)18-38-15-13-24(14-16-38)30-34-27-12-11-25(32)17-28(27)35-30/h2-12,17,19,24H,13-16,18H2,1H3,(H,34,35).
What are the key properties of 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 517.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68751197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).