2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

C25H30ClN7S — CID 20609852

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccc(Cl)s4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C25H30ClN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-16-3-5-17(6-4-16)20-11-12-21(26)34-20/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyYKQXZNHJMQXYML-UHFFFAOYSA-N
MW496.08 g/mol
LogP6.08
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609852) has the molecular formula C25H30ClN7S and a molecular weight of 496.08 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609852
Molecular FormulaC25H30ClN7S
Molecular Weight496.08 g/mol
Exact Mass495.20
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccc(Cl)s4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C25H30ClN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-16-3-5-17(6-4-16)20-11-12-21(26)34-20/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyYKQXZNHJMQXYML-UHFFFAOYSA-N
XLogP6.08
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609852) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccc(Cl)s4)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is YKQXZNHJMQXYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7S/c1-15(2)33-14-29-22-23(31-25(32-24(22)33)30-19-9-7-18(27)8-10-19)28-13-16-3-5-17(6-4-16)20-11-12-21(26)34-20/h3-6,11-12,14-15,18-19H,7-10,13,27H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 496.08 g/mol, XLogP of 6.08, 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-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).