2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine

C24H27N7 — CID 21493425

IUPAC2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine
SMILESNc1nc(-c2ccccc2)nc2c1ncn2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N7/c25-22-21-24(28-23(27-22)19-8-3-1-4-9-19)31(18-26-21)13-7-12-29-14-16-30(17-15-29)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2,(H2,25,27,28)
InChIKeyHICMRGAFMCSJHV-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.29
Rot. Bonds6

About 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine

2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine (PubChem CID 21493425) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine.

Molecular Properties

Compound Name2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine
PubChem CID21493425
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine
SMILESNc1nc(-c2ccccc2)nc2c1ncn2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N7/c25-22-21-24(28-23(27-22)19-8-3-1-4-9-19)31(18-26-21)13-7-12-29-14-16-30(17-15-29)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2,(H2,25,27,28)
InChIKeyHICMRGAFMCSJHV-UHFFFAOYSA-N
XLogP3.29
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine?
The IUPAC name of 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine (CID 21493425) is 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine.
What is the SMILES notation for 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine?
The canonical SMILES for 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine is Nc1nc(-c2ccccc2)nc2c1ncn2CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine?
The InChIKey is HICMRGAFMCSJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c25-22-21-24(28-23(27-22)19-8-3-1-4-9-19)31(18-26-21)13-7-12-29-14-16-30(17-15-29)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2,(H2,25,27,28).
What are the key properties of 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine?
2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine has a molecular weight of 413.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purin-6-amine is sourced from PubChem (CID 21493425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).