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

C32H41N7O5S — CID 58375433

IUPAC5-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
SMILESCOc1cc(C2CCN(C(=O)CCCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C32H41N7O5S/c1-21(2)45(42,43)28-10-6-5-9-25(28)35-32-37-31(36-29-12-15-33-39(29)32)34-26-19-22(3)24(20-27(26)44-4)23-13-16-38(17-14-23)30(41)11-7-8-18-40/h5-6,9-10,12,15,19-21,23,40H,7-8,11,13-14,16-18H2,1-4H3,(H2,34,35,36,37)
InChIKeyBDGGOOUSLISLOL-UHFFFAOYSA-N
MW635.79 g/mol
LogP4.98
Rot. Bonds12

About 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

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 (PubChem CID 58375433) has the molecular formula C32H41N7O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID58375433
Molecular FormulaC32H41N7O5S
Molecular Weight635.79 g/mol
Exact Mass635.29
IUPAC Name5-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
SMILESCOc1cc(C2CCN(C(=O)CCCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C32H41N7O5S/c1-21(2)45(42,43)28-10-6-5-9-25(28)35-32-37-31(36-29-12-15-33-39(29)32)34-26-19-22(3)24(20-27(26)44-4)23-13-16-38(17-14-23)30(41)11-7-8-18-40/h5-6,9-10,12,15,19-21,23,40H,7-8,11,13-14,16-18H2,1-4H3,(H2,34,35,36,37)
InChIKeyBDGGOOUSLISLOL-UHFFFAOYSA-N
XLogP4.98
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2CCN(C(=O)CCCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.
What is the InChIKey of 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?
The InChIKey is BDGGOOUSLISLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O5S/c1-21(2)45(42,43)28-10-6-5-9-25(28)35-32-37-31(36-29-12-15-33-39(29)32)34-26-19-22(3)24(20-27(26)44-4)23-13-16-38(17-14-23)30(41)11-7-8-18-40/h5-6,9-10,12,15,19-21,23,40H,7-8,11,13-14,16-18H2,1-4H3,(H2,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 635.79 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).