1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine

C29H25Cl2FN6 — CID 135164617

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(CNC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H25Cl2FN6/c30-20-7-11-23(12-8-20)38-27(24-3-1-2-4-25(24)31)36-26-28(34-18-35-29(26)38)37-15-13-22(14-16-37)33-17-19-5-9-21(32)10-6-19/h1-12,18,22,33H,13-17H2
InChIKeyLCXCIYPFZMWUSA-UHFFFAOYSA-N
MW547.47 g/mol
LogP6.69
Rot. Bonds6

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 135164617) has the molecular formula C29H25Cl2FN6 and a molecular weight of 547.47 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
PubChem CID135164617
Molecular FormulaC29H25Cl2FN6
Molecular Weight547.47 g/mol
Exact Mass546.15
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(CNC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H25Cl2FN6/c30-20-7-11-23(12-8-20)38-27(24-3-1-2-4-25(24)31)36-26-28(34-18-35-29(26)38)37-15-13-22(14-16-37)33-17-19-5-9-21(32)10-6-19/h1-12,18,22,33H,13-17H2
InChIKeyLCXCIYPFZMWUSA-UHFFFAOYSA-N
XLogP6.69
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.69
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]-N-[(4-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine (CID 135164617) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine is Fc1ccc(CNC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is LCXCIYPFZMWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN6/c30-20-7-11-23(12-8-20)38-27(24-3-1-2-4-25(24)31)36-26-28(34-18-35-29(26)38)37-15-13-22(14-16-37)33-17-19-5-9-21(32)10-6-19/h1-12,18,22,33H,13-17H2.
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 547.47 g/mol, XLogP of 6.69, 6 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]-N-[(4-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 135164617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).