2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride

C25H31ClFN7S — CID 45483749

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccc(F)cc4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C25H30FN7S.ClH/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-20-11-12-21(34-20)16-3-5-17(26)6-4-16;/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32);1H
InChIKeyGIRZORVLSBNCSO-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.99
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride (PubChem CID 45483749) has the molecular formula C25H31ClFN7S and a molecular weight of 516.09 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
PubChem CID45483749
Molecular FormulaC25H31ClFN7S
Molecular Weight516.09 g/mol
Exact Mass515.20
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccc(F)cc4)s3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C25H30FN7S.ClH/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-20-11-12-21(34-20)16-3-5-17(26)6-4-16;/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32);1H
InChIKeyGIRZORVLSBNCSO-UHFFFAOYSA-N
XLogP5.99
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride (CID 45483749) is 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride is CC(C)n1cnc2c(NCc3ccc(-c4ccc(F)cc4)s3)nc(NC3CCC(N)CC3)nc21.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
The InChIKey is GIRZORVLSBNCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7S.ClH/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-20-11-12-21(34-20)16-3-5-17(26)6-4-16;/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride has a molecular weight of 516.09 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45483749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).