2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C29H37N7OS — CID 143876910

IUPAC2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCOc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1
InChIInChI=1S/C29H37N7OS/c1-6-37-25-18-22(21-12-15-35(5)16-13-21)20(4)17-24(25)31-28-33-27-11-14-30-36(27)29(34-28)32-23-9-7-8-10-26(23)38-19(2)3/h7-11,14,17-19,21H,6,12-13,15-16H2,1-5H3,(H2,31,32,33,34)
InChIKeyXDDCEAOOHIAVPE-UHFFFAOYSA-N
MW531.73 g/mol
LogP6.63
Rot. Bonds9

About 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 143876910) has the molecular formula C29H37N7OS and a molecular weight of 531.73 g/mol. Its IUPAC name is 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID143876910
Molecular FormulaC29H37N7OS
Molecular Weight531.73 g/mol
Exact Mass531.28
IUPAC Name2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCCOc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1
InChIInChI=1S/C29H37N7OS/c1-6-37-25-18-22(21-12-15-35(5)16-13-21)20(4)17-24(25)31-28-33-27-11-14-30-36(27)29(34-28)32-23-9-7-8-10-26(23)38-19(2)3/h7-11,14,17-19,21H,6,12-13,15-16H2,1-5H3,(H2,31,32,33,34)
InChIKeyXDDCEAOOHIAVPE-UHFFFAOYSA-N
XLogP6.63
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 143876910) is 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CCOc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1.
What is the InChIKey of 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is XDDCEAOOHIAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7OS/c1-6-37-25-18-22(21-12-15-35(5)16-13-21)20(4)17-24(25)31-28-33-27-11-14-30-36(27)29(34-28)32-23-9-7-8-10-26(23)38-19(2)3/h7-11,14,17-19,21H,6,12-13,15-16H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 531.73 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 143876910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).