2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile

C31H38N10OS — CID 134363038

IUPAC2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile
SMILESCSc1ccc(C2(CC#N)CCN(c3cccn4nc(Nc5cnn(CCN6CCN(C(C)=O)CC6)c5)nc34)CC2)cc1
InChIInChI=1S/C31H38N10OS/c1-24(42)38-19-16-37(17-20-38)18-21-40-23-26(22-33-40)34-30-35-29-28(4-3-13-41(29)36-30)39-14-10-31(9-12-32,11-15-39)25-5-7-27(43-2)8-6-25/h3-8,13,22-23H,9-11,14-21H2,1-2H3,(H,34,36)
InChIKeyZJEGQYWCKHIRKL-UHFFFAOYSA-N
MW598.78 g/mol
LogP4.01
Rot. Bonds9

About 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile

2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile (PubChem CID 134363038) has the molecular formula C31H38N10OS and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile
PubChem CID134363038
Molecular FormulaC31H38N10OS
Molecular Weight598.78 g/mol
Exact Mass598.30
IUPAC Name2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile
SMILESCSc1ccc(C2(CC#N)CCN(c3cccn4nc(Nc5cnn(CCN6CCN(C(C)=O)CC6)c5)nc34)CC2)cc1
InChIInChI=1S/C31H38N10OS/c1-24(42)38-19-16-37(17-20-38)18-21-40-23-26(22-33-40)34-30-35-29-28(4-3-13-41(29)36-30)39-14-10-31(9-12-32,11-15-39)25-5-7-27(43-2)8-6-25/h3-8,13,22-23H,9-11,14-21H2,1-2H3,(H,34,36)
InChIKeyZJEGQYWCKHIRKL-UHFFFAOYSA-N
XLogP4.01
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile (CID 134363038) is 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile is CSc1ccc(C2(CC#N)CCN(c3cccn4nc(Nc5cnn(CCN6CCN(C(C)=O)CC6)c5)nc34)CC2)cc1.
What is the InChIKey of 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile?
The InChIKey is ZJEGQYWCKHIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N10OS/c1-24(42)38-19-16-37(17-20-38)18-21-40-23-26(22-33-40)34-30-35-29-28(4-3-13-41(29)36-30)39-14-10-31(9-12-32,11-15-39)25-5-7-27(43-2)8-6-25/h3-8,13,22-23H,9-11,14-21H2,1-2H3,(H,34,36).
What are the key properties of 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile?
2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile has a molecular weight of 598.78 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[1-[2-(4-acetylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 134363038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).