3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one

C31H41N7O5S — CID 143876854

IUPAC3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(C2CCN(C(=O)CCO)CC2)c(C)cc1NC1=NC2=CCN(C)N2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1
InChIInChI=1S/C31H41N7O5S/c1-20(2)44(41,42)27-9-7-6-8-24(27)33-31-35-30(34-28-12-14-36(4)38(28)31)32-25-18-21(3)23(19-26(25)43-5)22-10-15-37(16-11-22)29(40)13-17-39/h6-9,12,18-20,22,39H,10-11,13-17H2,1-5H3,(H2,32,33,34,35)
InChIKeyQJEXOIKURQYVKU-UHFFFAOYSA-N
MW623.78 g/mol
LogP3.53
Rot. Bonds8

About 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one

3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one (PubChem CID 143876854) has the molecular formula C31H41N7O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one
PubChem CID143876854
Molecular FormulaC31H41N7O5S
Molecular Weight623.78 g/mol
Exact Mass623.29
IUPAC Name3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(C2CCN(C(=O)CCO)CC2)c(C)cc1NC1=NC2=CCN(C)N2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1
InChIInChI=1S/C31H41N7O5S/c1-20(2)44(41,42)27-9-7-6-8-24(27)33-31-35-30(34-28-12-14-36(4)38(28)31)32-25-18-21(3)23(19-26(25)43-5)22-10-15-37(16-11-22)29(40)13-17-39/h6-9,12,18-20,22,39H,10-11,13-17H2,1-5H3,(H2,32,33,34,35)
InChIKeyQJEXOIKURQYVKU-UHFFFAOYSA-N
XLogP3.53
TPSA139.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-8,8a-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 143876859
5-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]pentan-1-one
CID 58375433
(5R)-5,6-dihydroxy-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]hexan-1-one
CID 58375436
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
1-[4-[5-ethoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]pentan-1-one
CID 58375443
CID 88934781
CID 88934781
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
(2S)-2-amino-3-methoxy-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-(azetidin-1-yl)-1-[4-[4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[2-hydroxyethyl(methyl)amino]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;3-[4-[4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
CID 159781100

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one (CID 143876854) is 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one is COc1cc(C2CCN(C(=O)CCO)CC2)c(C)cc1NC1=NC2=CCN(C)N2C(Nc2ccccc2S(=O)(=O)C(C)C)=N1.
What is the InChIKey of 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is QJEXOIKURQYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5S/c1-20(2)44(41,42)27-9-7-6-8-24(27)33-31-35-30(34-28-12-14-36(4)38(28)31)32-25-18-21(3)23(19-26(25)43-5)22-10-15-37(16-11-22)29(40)13-17-39/h6-9,12,18-20,22,39H,10-11,13-17H2,1-5H3,(H2,32,33,34,35).
What are the key properties of 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one?
3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 623.78 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-[5-methoxy-2-methyl-4-[[6-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 143876854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).