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

C27H32ClN7 — CID 20609930

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4Cl)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C27H32ClN7/c1-17(2)35-16-31-24-25(33-27(34-26(24)35)32-21-13-11-20(29)12-14-21)30-15-18-7-9-19(10-8-18)22-5-3-4-6-23(22)28/h3-10,16-17,20-21H,11-15,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyUKCWZWSIVCENGK-UHFFFAOYSA-N
MW490.06 g/mol
LogP6.02
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609930) has the molecular formula C27H32ClN7 and a molecular weight of 490.06 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609930
Molecular FormulaC27H32ClN7
Molecular Weight490.06 g/mol
Exact Mass489.24
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4Cl)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C27H32ClN7/c1-17(2)35-16-31-24-25(33-27(34-26(24)35)32-21-13-11-20(29)12-14-21)30-15-18-7-9-19(10-8-18)22-5-3-4-6-23(22)28/h3-10,16-17,20-21H,11-15,29H2,1-2H3,(H2,30,32,33,34)
InChIKeyUKCWZWSIVCENGK-UHFFFAOYSA-N
XLogP6.02
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.06
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609930) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4Cl)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is UKCWZWSIVCENGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7/c1-17(2)35-16-31-24-25(33-27(34-26(24)35)32-21-13-11-20(29)12-14-21)30-15-18-7-9-19(10-8-18)22-5-3-4-6-23(22)28/h3-10,16-17,20-21H,11-15,29H2,1-2H3,(H2,30,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 490.06 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[4-(2-chlorophenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).