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

C28H35N7 — CID 10140044

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCc1ccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)cc1
InChIInChI=1S/C28H35N7/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-24-14-12-23(29)13-15-24)30-16-20-6-10-22(11-7-20)21-8-4-19(3)5-9-21/h4-11,17-18,23-24H,12-16,29H2,1-3H3,(H2,30,32,33,34)
InChIKeyQNBWSXRUTXAJLE-UHFFFAOYSA-N
MW469.64 g/mol
LogP5.68
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 10140044) has the molecular formula C28H35N7 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID10140044
Molecular FormulaC28H35N7
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCc1ccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)cc1
InChIInChI=1S/C28H35N7/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-24-14-12-23(29)13-15-24)30-16-20-6-10-22(11-7-20)21-8-4-19(3)5-9-21/h4-11,17-18,23-24H,12-16,29H2,1-3H3,(H2,30,32,33,34)
InChIKeyQNBWSXRUTXAJLE-UHFFFAOYSA-N
XLogP5.68
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 55.68
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-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 10140044) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is Cc1ccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)cc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is QNBWSXRUTXAJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-24-14-12-23(29)13-15-24)30-16-20-6-10-22(11-7-20)21-8-4-19(3)5-9-21/h4-11,17-18,23-24H,12-16,29H2,1-3H3,(H2,30,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 469.64 g/mol, XLogP of 5.68, 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-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 10140044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).