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

C28H25Cl2N7 — CID 135164616

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NCc5ccncc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H25Cl2N7/c29-20-5-7-22(8-6-20)37-26(23-3-1-2-4-24(23)30)35-25-27(33-18-34-28(25)37)36-15-11-21(12-16-36)32-17-19-9-13-31-14-10-19/h1-10,13-14,18,21,32H,11-12,15-17H2
InChIKeyFIOAPIWZHMNALW-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.94
Rot. Bonds6

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

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine (PubChem CID 135164616) has the molecular formula C28H25Cl2N7 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
PubChem CID135164616
Molecular FormulaC28H25Cl2N7
Molecular Weight530.46 g/mol
Exact Mass529.15
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NCc5ccncc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H25Cl2N7/c29-20-5-7-22(8-6-20)37-26(23-3-1-2-4-24(23)30)35-25-27(33-18-34-28(25)37)36-15-11-21(12-16-36)32-17-19-9-13-31-14-10-19/h1-10,13-14,18,21,32H,11-12,15-17H2
InChIKeyFIOAPIWZHMNALW-UHFFFAOYSA-N
XLogP5.94
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine (CID 135164616) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NCc5ccncc5)CC4)ncnc32)cc1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine?
The InChIKey is FIOAPIWZHMNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7/c29-20-5-7-22(8-6-20)37-26(23-3-1-2-4-24(23)30)35-25-27(33-18-34-28(25)37)36-15-11-21(12-16-36)32-17-19-9-13-31-14-10-19/h1-10,13-14,18,21,32H,11-12,15-17H2.
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine has a molecular weight of 530.46 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(pyridin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 135164616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).