1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

C33H42N8O2S — CID 143876905

IUPAC1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1cc(C2CCN(C(=O)CN3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1
InChIInChI=1S/C33H42N8O2S/c1-22(2)44-29-10-6-5-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-23(3)25(20-28(27)43-4)24-12-17-40(18-13-24)31(42)21-39-15-7-8-16-39/h5-6,9-11,14,19-20,22,24H,7-8,12-13,15-18,21H2,1-4H3,(H2,35,36,37,38)
InChIKeyZWYIPHORWIRSRA-UHFFFAOYSA-N
MW614.82 g/mol
LogP6.23
Rot. Bonds10

About 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 143876905) has the molecular formula C33H42N8O2S and a molecular weight of 614.82 g/mol. Its IUPAC name is 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID143876905
Molecular FormulaC33H42N8O2S
Molecular Weight614.82 g/mol
Exact Mass614.32
IUPAC Name1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCOc1cc(C2CCN(C(=O)CN3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1
InChIInChI=1S/C33H42N8O2S/c1-22(2)44-29-10-6-5-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-23(3)25(20-28(27)43-4)24-12-17-40(18-13-24)31(42)21-39-15-7-8-16-39/h5-6,9-11,14,19-20,22,24H,7-8,12-13,15-18,21H2,1-4H3,(H2,35,36,37,38)
InChIKeyZWYIPHORWIRSRA-UHFFFAOYSA-N
XLogP6.23
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 143876905) is 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is COc1cc(C2CCN(C(=O)CN3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2SC(C)C)n2nccc2n1.
What is the InChIKey of 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is ZWYIPHORWIRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2S/c1-22(2)44-29-10-6-5-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-23(3)25(20-28(27)43-4)24-12-17-40(18-13-24)31(42)21-39-15-7-8-16-39/h5-6,9-11,14,19-20,22,24H,7-8,12-13,15-18,21H2,1-4H3,(H2,35,36,37,38).
What are the key properties of 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 614.82 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143876905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).