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

C23H27N7 — CID 20609900

IUPAC2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCN)nc21
InChIInChI=1S/C23H27N7/c1-16(2)30-15-27-20-21(28-23(25-13-12-24)29-22(20)30)26-14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16H,12-14,24H2,1-2H3,(H2,25,26,28,29)
InChIKeyFCWLHVGAUJWYCI-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.06
Rot. Bonds8

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

2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609900) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609900
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCN)nc21
InChIInChI=1S/C23H27N7/c1-16(2)30-15-27-20-21(28-23(25-13-12-24)29-22(20)30)26-14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16H,12-14,24H2,1-2H3,(H2,25,26,28,29)
InChIKeyFCWLHVGAUJWYCI-UHFFFAOYSA-N
XLogP4.06
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609900) is 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCN)nc21.
What is the InChIKey of 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is FCWLHVGAUJWYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-16(2)30-15-27-20-21(28-23(25-13-12-24)29-22(20)30)26-14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,15-16H,12-14,24H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 401.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).