1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one

C28H30N8O4S — CID 165054887

IUPAC1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
SMILESCCCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C28H30N8O4S/c1-2-15-41(39,40)18-23(38)17-35-19-29-25-26(35)31-28(32-27(25)36-24-6-4-3-5-20(24)16-30-36)34-13-11-33(12-14-34)21-7-9-22(37)10-8-21/h3-10,16,19,37H,2,11-15,17-18H2,1H3
InChIKeyZOOWRVDTNGNMCR-UHFFFAOYSA-N
MW574.67 g/mol
LogP2.59
Rot. Bonds9

About 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one

1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one (PubChem CID 165054887) has the molecular formula C28H30N8O4S and a molecular weight of 574.67 g/mol. Its IUPAC name is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
PubChem CID165054887
Molecular FormulaC28H30N8O4S
Molecular Weight574.67 g/mol
Exact Mass574.21
IUPAC Name1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
SMILESCCCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C28H30N8O4S/c1-2-15-41(39,40)18-23(38)17-35-19-29-25-26(35)31-28(32-27(25)36-24-6-4-3-5-20(24)16-30-36)34-13-11-33(12-14-34)21-7-9-22(37)10-8-21/h3-10,16,19,37H,2,11-15,17-18H2,1H3
InChIKeyZOOWRVDTNGNMCR-UHFFFAOYSA-N
XLogP2.59
TPSA139.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one?
The IUPAC name of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one (CID 165054887) is 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one.
What is the SMILES notation for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one?
The canonical SMILES for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one is CCCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one?
The InChIKey is ZOOWRVDTNGNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4S/c1-2-15-41(39,40)18-23(38)17-35-19-29-25-26(35)31-28(32-27(25)36-24-6-4-3-5-20(24)16-30-36)34-13-11-33(12-14-34)21-7-9-22(37)10-8-21/h3-10,16,19,37H,2,11-15,17-18H2,1H3.
What are the key properties of 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one?
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one has a molecular weight of 574.67 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one is sourced from PubChem (CID 165054887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).