2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine

C27H31N7 — CID 10275930

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine
SMILESC=CCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C27H31N7/c1-2-16-34-18-30-24-25(32-27(33-26(24)34)31-23-14-12-22(28)13-15-23)29-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h2-11,18,22-23H,1,12-17,28H2,(H2,29,31,32,33)
InChIKeyVODBHWRDYRUGFU-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.97
Rot. Bonds8

About 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine (PubChem CID 10275930) has the molecular formula C27H31N7 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine
PubChem CID10275930
Molecular FormulaC27H31N7
Molecular Weight453.59 g/mol
Exact Mass453.26
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine
SMILESC=CCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C27H31N7/c1-2-16-34-18-30-24-25(32-27(33-26(24)34)31-23-14-12-22(28)13-15-23)29-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h2-11,18,22-23H,1,12-17,28H2,(H2,29,31,32,33)
InChIKeyVODBHWRDYRUGFU-UHFFFAOYSA-N
XLogP4.97
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine (CID 10275930) is 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine is C=CCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine?
The InChIKey is VODBHWRDYRUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7/c1-2-16-34-18-30-24-25(32-27(33-26(24)34)31-23-14-12-22(28)13-15-23)29-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h2-11,18,22-23H,1,12-17,28H2,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine has a molecular weight of 453.59 g/mol, XLogP of 4.97, 8 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-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine is sourced from PubChem (CID 10275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).