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

C33H43N7O4S — CID 58375443

IUPAC1-[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
SMILESCCCCC(=O)N1CCC(c2cc(OCC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1
InChIInChI=1S/C33H43N7O4S/c1-6-8-13-31(41)39-18-15-24(16-19-39)25-21-28(44-7-2)27(20-23(25)5)35-32-37-30-14-17-34-40(30)33(38-32)36-26-11-9-10-12-29(26)45(42,43)22(3)4/h9-12,14,17,20-22,24H,6-8,13,15-16,18-19H2,1-5H3,(H2,35,36,37,38)
InChIKeyHFHLPDJVOWPSLW-UHFFFAOYSA-N
MW633.82 g/mol
LogP6.40
Rot. Bonds12

About 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

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 (PubChem CID 58375443) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58375443
Molecular FormulaC33H43N7O4S
Molecular Weight633.82 g/mol
Exact Mass633.31
IUPAC Name1-[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
SMILESCCCCC(=O)N1CCC(c2cc(OCC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1
InChIInChI=1S/C33H43N7O4S/c1-6-8-13-31(41)39-18-15-24(16-19-39)25-21-28(44-7-2)27(20-23(25)5)35-32-37-30-14-17-34-40(30)33(38-32)36-26-11-9-10-12-29(26)45(42,43)22(3)4/h9-12,14,17,20-22,24H,6-8,13,15-16,18-19H2,1-5H3,(H2,35,36,37,38)
InChIKeyHFHLPDJVOWPSLW-UHFFFAOYSA-N
XLogP6.40
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)N1CCC(c2cc(OCC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1.
What is the InChIKey of 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?
The InChIKey is HFHLPDJVOWPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-6-8-13-31(41)39-18-15-24(16-19-39)25-21-28(44-7-2)27(20-23(25)5)35-32-37-30-14-17-34-40(30)33(38-32)36-26-11-9-10-12-29(26)45(42,43)22(3)4/h9-12,14,17,20-22,24H,6-8,13,15-16,18-19H2,1-5H3,(H2,35,36,37,38).
What are the key properties of 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?
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 has a molecular weight of 633.82 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58375443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).