2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide

C27H29N9O4S — CID 155102843

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H29N9O4S/c1-2-15-41(39,40)32-23(38)17-35-18-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)16-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,16,18,37H,2,11-15,17H2,1H3,(H,32,38)
InChIKeyINHZXDSETDHSFK-UHFFFAOYSA-N
MW575.66 g/mol
LogP2.05
Rot. Bonds8

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide (PubChem CID 155102843) has the molecular formula C27H29N9O4S and a molecular weight of 575.66 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide
PubChem CID155102843
Molecular FormulaC27H29N9O4S
Molecular Weight575.66 g/mol
Exact Mass575.21
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide
SMILESCCCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H29N9O4S/c1-2-15-41(39,40)32-23(38)17-35-18-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)16-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,16,18,37H,2,11-15,17H2,1H3,(H,32,38)
InChIKeyINHZXDSETDHSFK-UHFFFAOYSA-N
XLogP2.05
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide (CID 155102843) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide is CCCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide?
The InChIKey is INHZXDSETDHSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4S/c1-2-15-41(39,40)32-23(38)17-35-18-28-24-25(35)30-27(31-26(24)36-22-6-4-3-5-19(22)16-29-36)34-13-11-33(12-14-34)20-7-9-21(37)10-8-20/h3-10,16,18,37H,2,11-15,17H2,1H3,(H,32,38).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide has a molecular weight of 575.66 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-N-propylsulfonylacetamide is sourced from PubChem (CID 155102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).