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

C34H33N7 — CID 68757284

IUPAC2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
SMILESCC(C)c1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C34H33N7/c1-23(2)33-38-34-37-32(28(22-41(34)39-33)25-8-4-3-5-9-25)27-14-12-24(13-15-27)21-40-18-16-26(17-19-40)31-20-35-29-10-6-7-11-30(29)36-31/h3-15,20,22-23,26H,16-19,21H2,1-2H3
InChIKeySSPBSQYMLNFOKH-UHFFFAOYSA-N
MW539.69 g/mol
LogP6.90
Rot. Bonds6

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

2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline (PubChem CID 68757284) has the molecular formula C34H33N7 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline.

Molecular Properties

Compound Name2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
PubChem CID68757284
Molecular FormulaC34H33N7
Molecular Weight539.69 g/mol
Exact Mass539.28
IUPAC Name2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
SMILESCC(C)c1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C34H33N7/c1-23(2)33-38-34-37-32(28(22-41(34)39-33)25-8-4-3-5-9-25)27-14-12-24(13-15-27)21-40-18-16-26(17-19-40)31-20-35-29-10-6-7-11-30(29)36-31/h3-15,20,22-23,26H,16-19,21H2,1-2H3
InChIKeySSPBSQYMLNFOKH-UHFFFAOYSA-N
XLogP6.90
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The IUPAC name of 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline (CID 68757284) is 2-[1-[[4-(6-phenyl-2-propan-2-yl-[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-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The canonical SMILES for 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline is CC(C)c1nc2nc(-c3ccc(CN4CCC(c5cnc6ccccc6n5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
The InChIKey is SSPBSQYMLNFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7/c1-23(2)33-38-34-37-32(28(22-41(34)39-33)25-8-4-3-5-9-25)27-14-12-24(13-15-27)21-40-18-16-26(17-19-40)31-20-35-29-10-6-7-11-30(29)36-31/h3-15,20,22-23,26H,16-19,21H2,1-2H3.
What are the key properties of 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline?
2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline has a molecular weight of 539.69 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline is sourced from PubChem (CID 68757284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).