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

C26H22Cl2N8 — CID 146257114

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ncccn5)CC4)ncnc32)cc1
InChIInChI=1S/C26H22Cl2N8/c27-17-6-8-19(9-7-17)36-23(20-4-1-2-5-21(20)28)34-22-24(31-16-32-25(22)36)35-14-10-18(11-15-35)33-26-29-12-3-13-30-26/h1-9,12-13,16,18H,10-11,14-15H2,(H,29,30,33)
InChIKeyWUCHSJWZTWZLFO-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.66
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 146257114) has the molecular formula C26H22Cl2N8 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID146257114
Molecular FormulaC26H22Cl2N8
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ncccn5)CC4)ncnc32)cc1
InChIInChI=1S/C26H22Cl2N8/c27-17-6-8-19(9-7-17)36-23(20-4-1-2-5-21(20)28)34-22-24(31-16-32-25(22)36)35-14-10-18(11-15-35)33-26-29-12-3-13-30-26/h1-9,12-13,16,18H,10-11,14-15H2,(H,29,30,33)
InChIKeyWUCHSJWZTWZLFO-UHFFFAOYSA-N
XLogP5.66
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine (CID 146257114) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ncccn5)CC4)ncnc32)cc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is WUCHSJWZTWZLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N8/c27-17-6-8-19(9-7-17)36-23(20-4-1-2-5-21(20)28)34-22-24(31-16-32-25(22)36)35-14-10-18(11-15-35)33-26-29-12-3-13-30-26/h1-9,12-13,16,18H,10-11,14-15H2,(H,29,30,33).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 517.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).