2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C31H41N7 — CID 20609889

IUPAC2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCCCNC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C31H41N7/c1-4-5-19-32-26-15-17-27(18-16-26)35-31-36-29(28-30(37-31)38(21-34-28)22(2)3)33-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h6-14,21-22,26-27,32H,4-5,15-20H2,1-3H3,(H2,33,35,36,37)
InChIKeyKTGOKVMMIIJIPW-UHFFFAOYSA-N
MW511.72 g/mol
LogP6.80
Rot. Bonds11

About 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609889) has the molecular formula C31H41N7 and a molecular weight of 511.72 g/mol. Its IUPAC name is 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609889
Molecular FormulaC31H41N7
Molecular Weight511.72 g/mol
Exact Mass511.34
IUPAC Name2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCCCNC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C31H41N7/c1-4-5-19-32-26-15-17-27(18-16-26)35-31-36-29(28-30(37-31)38(21-34-28)22(2)3)33-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h6-14,21-22,26-27,32H,4-5,15-20H2,1-3H3,(H2,33,35,36,37)
InChIKeyKTGOKVMMIIJIPW-UHFFFAOYSA-N
XLogP6.80
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609889) is 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CCCCNC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is KTGOKVMMIIJIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7/c1-4-5-19-32-26-15-17-27(18-16-26)35-31-36-29(28-30(37-31)38(21-34-28)22(2)3)33-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h6-14,21-22,26-27,32H,4-5,15-20H2,1-3H3,(H2,33,35,36,37).
What are the key properties of 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 511.72 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).