3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C29H32N8S — CID 71535263

IUPAC3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(C7CCCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h7-10,15-20,24H,2-6,11-14H2,1H3
InChIKeyXHWNFTZGGRJFLV-UHFFFAOYSA-N
MW524.70 g/mol
LogP5.28
Rot. Bonds5

About 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 71535263) has the molecular formula C29H32N8S and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID71535263
Molecular FormulaC29H32N8S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC Name3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(C7CCCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h7-10,15-20,24H,2-6,11-14H2,1H3
InChIKeyXHWNFTZGGRJFLV-UHFFFAOYSA-N
XLogP5.28
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 71535263) is 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(C7CCCCC7)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is XHWNFTZGGRJFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8S/c1-34-19-23(17-31-34)21-7-10-28-32-33-29(37(28)20-21)38-26-8-9-27-22(16-26)15-25(18-30-27)36-13-11-35(12-14-36)24-5-3-2-4-6-24/h7-10,15-20,24H,2-6,11-14H2,1H3.
What are the key properties of 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 524.70 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 71535263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).