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

C31H29N9O4S — CID 155103098

IUPACN-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
SMILESO=C(Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H29N9O4S/c41-25-12-10-24(11-13-25)37-14-16-38(17-15-37)31-34-29-28(30(35-31)40-26-9-5-4-8-23(26)18-33-40)32-21-39(29)19-27(42)36-45(43,44)20-22-6-2-1-3-7-22/h1-13,18,21,41H,14-17,19-20H2,(H,36,42)
InChIKeyABYJEYXCGJQYKK-UHFFFAOYSA-N
MW623.70 g/mol
LogP2.84
Rot. Bonds8

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

N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide (PubChem CID 155103098) has the molecular formula C31H29N9O4S and a molecular weight of 623.70 g/mol. Its IUPAC name is N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide.

Molecular Properties

Compound NameN-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
PubChem CID155103098
Molecular FormulaC31H29N9O4S
Molecular Weight623.70 g/mol
Exact Mass623.21
IUPAC NameN-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
SMILESO=C(Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H29N9O4S/c41-25-12-10-24(11-13-25)37-14-16-38(17-15-37)31-34-29-28(30(35-31)40-26-9-5-4-8-23(26)18-33-40)32-21-39(29)19-27(42)36-45(43,44)20-22-6-2-1-3-7-22/h1-13,18,21,41H,14-17,19-20H2,(H,36,42)
InChIKeyABYJEYXCGJQYKK-UHFFFAOYSA-N
XLogP2.84
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The IUPAC name of N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide (CID 155103098) is N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide.
What is the SMILES notation for N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The canonical SMILES for N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide is O=C(Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The InChIKey is ABYJEYXCGJQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O4S/c41-25-12-10-24(11-13-25)37-14-16-38(17-15-37)31-34-29-28(30(35-31)40-26-9-5-4-8-23(26)18-33-40)32-21-39(29)19-27(42)36-45(43,44)20-22-6-2-1-3-7-22/h1-13,18,21,41H,14-17,19-20H2,(H,36,42).
What are the key properties of N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide has a molecular weight of 623.70 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide is sourced from PubChem (CID 155103098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).