methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate

C25H24Cl2N6O2 — CID 58721700

IUPACmethyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
SMILESCNC1(C(=O)OC)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2N6O2/c1-28-25(24(34)35-2)11-13-32(14-12-25)22-20-23(30-15-29-22)33(17-9-7-16(26)8-10-17)21(31-20)18-5-3-4-6-19(18)27/h3-10,15,28H,11-14H2,1-2H3
InChIKeyMPCQTVSPZHIQGD-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.52
Rot. Bonds5

About methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate

methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate (PubChem CID 58721700) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
PubChem CID58721700
Molecular FormulaC25H24Cl2N6O2
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Namemethyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
SMILESCNC1(C(=O)OC)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24Cl2N6O2/c1-28-25(24(34)35-2)11-13-32(14-12-25)22-20-23(30-15-29-22)33(17-9-7-16(26)8-10-17)21(31-20)18-5-3-4-6-19(18)27/h3-10,15,28H,11-14H2,1-2H3
InChIKeyMPCQTVSPZHIQGD-UHFFFAOYSA-N
XLogP4.52
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate (CID 58721700) is methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate is CNC1(C(=O)OC)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?
The InChIKey is MPCQTVSPZHIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c1-28-25(24(34)35-2)11-13-32(14-12-25)22-20-23(30-15-29-22)33(17-9-7-16(26)8-10-17)21(31-20)18-5-3-4-6-19(18)27/h3-10,15,28H,11-14H2,1-2H3.
What are the key properties of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate has a molecular weight of 511.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate is sourced from PubChem (CID 58721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).