1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride

C26H27Cl3N6O — CID 123899657

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
SMILESCCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C26H26Cl2N6O.ClH/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;/h3-10,16H,2,11-15H2,1H3,(H2,29,35);1H
InChIKeyMRCQDTNHEYDMBX-UHFFFAOYSA-N
MW545.90 g/mol
LogP6.08
Rot. Bonds6

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride (PubChem CID 123899657) has the molecular formula C26H27Cl3N6O and a molecular weight of 545.90 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
PubChem CID123899657
Molecular FormulaC26H27Cl3N6O
Molecular Weight545.90 g/mol
Exact Mass544.13
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
SMILESCCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C26H26Cl2N6O.ClH/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;/h3-10,16H,2,11-15H2,1H3,(H2,29,35);1H
InChIKeyMRCQDTNHEYDMBX-UHFFFAOYSA-N
XLogP6.08
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
CID 159113090
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
CID 46174569
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532480
1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 58721773
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532486
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride (CID 123899657) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride is CCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is MRCQDTNHEYDMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O.ClH/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28;/h3-10,16H,2,11-15H2,1H3,(H2,29,35);1H.
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 545.90 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 123899657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).