2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline

C32H29N7 — CID 46869218

IUPAC2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H29N7/c1-22-34-32-36-31(27(21-39(32)37-22)24-7-3-2-4-8-24)26-13-11-23(12-14-26)20-38-17-15-25(16-18-38)30-19-33-28-9-5-6-10-29(28)35-30/h2-14,19,21,25H,15-18,20H2,1H3
InChIKeyZCNDMVLBPVBGRY-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.09
Rot. Bonds5

About 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline

2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline (PubChem CID 46869218) has the molecular formula C32H29N7 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline.

Molecular Properties

Compound Name2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
PubChem CID46869218
Molecular FormulaC32H29N7
Molecular Weight511.63 g/mol
Exact Mass511.25
IUPAC Name2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C32H29N7/c1-22-34-32-36-31(27(21-39(32)37-22)24-7-3-2-4-8-24)26-13-11-23(12-14-26)20-38-17-15-25(16-18-38)30-19-33-28-9-5-6-10-29(28)35-30/h2-14,19,21,25H,15-18,20H2,1H3
InChIKeyZCNDMVLBPVBGRY-UHFFFAOYSA-N
XLogP6.09
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The IUPAC name of 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline (CID 46869218) is 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline.
What is the SMILES notation for 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The canonical SMILES for 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline is Cc1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The InChIKey is ZCNDMVLBPVBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7/c1-22-34-32-36-31(27(21-39(32)37-22)24-7-3-2-4-8-24)26-13-11-23(12-14-26)20-38-17-15-25(16-18-38)30-19-33-28-9-5-6-10-29(28)35-30/h2-14,19,21,25H,15-18,20H2,1H3.
What are the key properties of 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline has a molecular weight of 511.63 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline is sourced from PubChem (CID 46869218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).