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

C24H22Cl2N6O2 — CID 72712998

IUPACmethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O2/c1-34-24(33)29-16-10-12-31(13-11-16)22-20-23(28-14-27-22)32(17-8-6-15(25)7-9-17)21(30-20)18-4-2-3-5-19(18)26/h2-9,14,16H,10-13H2,1H3,(H,29,33)
InChIKeyYCXKROLNLSCXPB-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.11
Rot. Bonds4

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

methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 72712998) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID72712998
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Namemethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O2/c1-34-24(33)29-16-10-12-31(13-11-16)22-20-23(28-14-27-22)32(17-8-6-15(25)7-9-17)21(30-20)18-4-2-3-5-19(18)26/h2-9,14,16H,10-13H2,1H3,(H,29,33)
InChIKeyYCXKROLNLSCXPB-UHFFFAOYSA-N
XLogP5.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 72712998) is methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is COC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is YCXKROLNLSCXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-34-24(33)29-16-10-12-31(13-11-16)22-20-23(28-14-27-22)32(17-8-6-15(25)7-9-17)21(30-20)18-4-2-3-5-19(18)26/h2-9,14,16H,10-13H2,1H3,(H,29,33).
What are the key properties of methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 497.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 72712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).