1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine

C30H27Cl2FN6 — CID 135164615

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc(F)cc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H27Cl2FN6/c1-37(18-20-6-10-22(33)11-7-20)23-14-16-38(17-15-23)29-27-30(35-19-34-29)39(24-12-8-21(31)9-13-24)28(36-27)25-4-2-3-5-26(25)32/h2-13,19,23H,14-18H2,1H3
InChIKeyQLAPTCNIFBLJSO-UHFFFAOYSA-N
MW561.49 g/mol
LogP7.03
Rot. Bonds6

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine (PubChem CID 135164615) has the molecular formula C30H27Cl2FN6 and a molecular weight of 561.49 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
PubChem CID135164615
Molecular FormulaC30H27Cl2FN6
Molecular Weight561.49 g/mol
Exact Mass560.17
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc(F)cc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H27Cl2FN6/c1-37(18-20-6-10-22(33)11-7-20)23-14-16-38(17-15-23)29-27-30(35-19-34-29)39(24-12-8-21(31)9-13-24)28(36-27)25-4-2-3-5-26(25)32/h2-13,19,23H,14-18H2,1H3
InChIKeyQLAPTCNIFBLJSO-UHFFFAOYSA-N
XLogP7.03
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine with MolForge

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Related Compounds

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
CID 135156216
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
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-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
CID 135156251

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine (CID 135164615) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine is CN(Cc1ccc(F)cc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine?
The InChIKey is QLAPTCNIFBLJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN6/c1-37(18-20-6-10-22(33)11-7-20)23-14-16-38(17-15-23)29-27-30(35-19-34-29)39(24-12-8-21(31)9-13-24)28(36-27)25-4-2-3-5-26(25)32/h2-13,19,23H,14-18H2,1H3.
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine has a molecular weight of 561.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 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]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 135164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).