4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide

C22H26N8O4S2 — CID 16746120

IUPAC4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21
InChIInChI=1S/C22H26N8O4S2/c1-14(2)30-13-27-19-20(25-11-15-3-7-17(8-4-15)35(23,31)32)28-22(29-21(19)30)26-12-16-5-9-18(10-6-16)36(24,33)34/h3-10,13-14H,11-12H2,1-2H3,(H2,23,31,32)(H2,24,33,34)(H2,25,26,28,29)
InChIKeyPVUPFCGNQRTPCN-UHFFFAOYSA-N
MW530.64 g/mol
LogP1.93
Rot. Bonds9

About 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide

4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide (PubChem CID 16746120) has the molecular formula C22H26N8O4S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide
PubChem CID16746120
Molecular FormulaC22H26N8O4S2
Molecular Weight530.64 g/mol
Exact Mass530.15
IUPAC Name4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21
InChIInChI=1S/C22H26N8O4S2/c1-14(2)30-13-27-19-20(25-11-15-3-7-17(8-4-15)35(23,31)32)28-22(29-21(19)30)26-12-16-5-9-18(10-6-16)36(24,33)34/h3-10,13-14H,11-12H2,1-2H3,(H2,23,31,32)(H2,24,33,34)(H2,25,26,28,29)
InChIKeyPVUPFCGNQRTPCN-UHFFFAOYSA-N
XLogP1.93
TPSA187.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide (CID 16746120) is 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide is CC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21.
What is the InChIKey of 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide?
The InChIKey is PVUPFCGNQRTPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4S2/c1-14(2)30-13-27-19-20(25-11-15-3-7-17(8-4-15)35(23,31)32)28-22(29-21(19)30)26-12-16-5-9-18(10-6-16)36(24,33)34/h3-10,13-14H,11-12H2,1-2H3,(H2,23,31,32)(H2,24,33,34)(H2,25,26,28,29).
What are the key properties of 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide?
4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide has a molecular weight of 530.64 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[9-propan-2-yl-2-[(4-sulfamoylphenyl)methylamino]purin-6-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 16746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).