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

C27H23Cl2N7 — CID 146257107

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ccccn5)CC4)ncnc32)cc1
InChIInChI=1S/C27H23Cl2N7/c28-18-8-10-20(11-9-18)36-25(21-5-1-2-6-22(21)29)34-24-26(31-17-32-27(24)36)35-15-12-19(13-16-35)33-23-7-3-4-14-30-23/h1-11,14,17,19H,12-13,15-16H2,(H,30,33)
InChIKeyFQYJIWBVJTULNC-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.27
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine (PubChem CID 146257107) has the molecular formula C27H23Cl2N7 and a molecular weight of 516.44 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine
PubChem CID146257107
Molecular FormulaC27H23Cl2N7
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ccccn5)CC4)ncnc32)cc1
InChIInChI=1S/C27H23Cl2N7/c28-18-8-10-20(11-9-18)36-25(21-5-1-2-6-22(21)29)34-24-26(31-17-32-27(24)36)35-15-12-19(13-16-35)33-23-7-3-4-14-30-23/h1-11,14,17,19H,12-13,15-16H2,(H,30,33)
InChIKeyFQYJIWBVJTULNC-UHFFFAOYSA-N
XLogP6.27
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyridin-2-amine?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine (CID 146257107) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ccccn5)CC4)ncnc32)cc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine?
The InChIKey is FQYJIWBVJTULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N7/c28-18-8-10-20(11-9-18)36-25(21-5-1-2-6-22(21)29)34-24-26(31-17-32-27(24)36)35-15-12-19(13-16-35)33-23-7-3-4-14-30-23/h1-11,14,17,19H,12-13,15-16H2,(H,30,33).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridin-2-amine has a molecular weight of 516.44 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyridin-2-amine is sourced from PubChem (CID 146257107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).