1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine

C28H24Cl2N6 — CID 71450188

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine
SMILESNC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H24Cl2N6/c29-20-10-12-21(13-11-20)36-25(22-8-4-5-9-23(22)30)34-24-26(32-18-33-27(24)36)35-16-14-28(31,15-17-35)19-6-2-1-3-7-19/h1-13,18H,14-17,31H2
InChIKeyXQBGHGICHOVVTE-UHFFFAOYSA-N
MW515.45 g/mol
LogP6.24
Rot. Bonds4

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine (PubChem CID 71450188) has the molecular formula C28H24Cl2N6 and a molecular weight of 515.45 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine
PubChem CID71450188
Molecular FormulaC28H24Cl2N6
Molecular Weight515.45 g/mol
Exact Mass514.14
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine
SMILESNC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H24Cl2N6/c29-20-10-12-21(13-11-20)36-25(22-8-4-5-9-23(22)30)34-24-26(32-18-33-27(24)36)35-16-14-28(31,15-17-35)19-6-2-1-3-7-19/h1-13,18H,14-17,31H2
InChIKeyXQBGHGICHOVVTE-UHFFFAOYSA-N
XLogP6.24
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine (CID 71450188) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine is NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine?
The InChIKey is XQBGHGICHOVVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6/c29-20-10-12-21(13-11-20)36-25(22-8-4-5-9-23(22)30)34-24-26(32-18-33-27(24)36)35-16-14-28(31,15-17-35)19-6-2-1-3-7-19/h1-13,18H,14-17,31H2.
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine has a molecular weight of 515.45 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-amine is sourced from PubChem (CID 71450188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).