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

C24H29N7 — CID 45482887

IUPAC2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21
InChIInChI=1S/C24H29N7/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30)/t17-/m0/s1
InChIKeyIRPWLAFDUBVBJE-KRWDZBQOSA-N
MW415.55 g/mol
LogP4.45
Rot. Bonds8

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

2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 45482887) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID45482887
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21
InChIInChI=1S/C24H29N7/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30)/t17-/m0/s1
InChIKeyIRPWLAFDUBVBJE-KRWDZBQOSA-N
XLogP4.45
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 45482887) is 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)N)nc21.
What is the InChIKey of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is IRPWLAFDUBVBJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N7/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)27-13-17(3)25)26-14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17H,13-14,25H2,1-3H3,(H2,26,27,29,30)/t17-/m0/s1.
What are the key properties of 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 415.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-2-aminopropyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 45482887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).