2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine

C27H33N7 — CID 10139138

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(CN)CC3)nc21
InChIInChI=1S/C27H33N7/c1-19(2)34-18-30-24-25(31-27(32-26(24)34)33-14-12-20(16-28)13-15-33)29-17-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,18-20H,12-17,28H2,1-2H3,(H,29,31,32)
InChIKeyLOKOUXOEVBCGGP-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 10139138) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID10139138
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(CN)CC3)nc21
InChIInChI=1S/C27H33N7/c1-19(2)34-18-30-24-25(31-27(32-26(24)34)33-14-12-20(16-28)13-15-33)29-17-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,18-20H,12-17,28H2,1-2H3,(H,29,31,32)
InChIKeyLOKOUXOEVBCGGP-UHFFFAOYSA-N
XLogP4.86
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 10139138) is 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(CN)CC3)nc21.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is LOKOUXOEVBCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c1-19(2)34-18-30-24-25(31-27(32-26(24)34)33-14-12-20(16-28)13-15-33)29-17-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,18-20H,12-17,28H2,1-2H3,(H,29,31,32).
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 455.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 10139138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).