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

C25H24Cl2N6O2 — CID 72712999

IUPACethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2N6O2/c1-2-35-25(34)30-17-11-13-32(14-12-17)23-21-24(29-15-28-23)33(18-9-7-16(26)8-10-18)22(31-21)19-5-3-4-6-20(19)27/h3-10,15,17H,2,11-14H2,1H3,(H,30,34)
InChIKeyYNFZOBCSHAKXPA-UHFFFAOYSA-N
MW511.41 g/mol
LogP5.50
Rot. Bonds5

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

ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 72712999) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID72712999
Molecular FormulaC25H24Cl2N6O2
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Nameethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2N6O2/c1-2-35-25(34)30-17-11-13-32(14-12-17)23-21-24(29-15-28-23)33(18-9-7-16(26)8-10-18)22(31-21)19-5-3-4-6-20(19)27/h3-10,15,17H,2,11-14H2,1H3,(H,30,34)
InChIKeyYNFZOBCSHAKXPA-UHFFFAOYSA-N
XLogP5.50
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 72712999) is ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is YNFZOBCSHAKXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c1-2-35-25(34)30-17-11-13-32(14-12-17)23-21-24(29-15-28-23)33(18-9-7-16(26)8-10-18)22(31-21)19-5-3-4-6-20(19)27/h3-10,15,17H,2,11-14H2,1H3,(H,30,34).
What are the key properties of ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 511.41 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 72712999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).