1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea

C30H33Cl2N7O — CID 155560630

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H33Cl2N7O/c31-21-10-12-23(13-11-21)39-27(24-8-4-5-9-25(24)32)37-26-28(34-19-35-29(26)39)38-16-14-22(15-17-38)36-30(40)33-18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H2,33,36,40)
InChIKeyMYJVRBMKLJIVAI-UHFFFAOYSA-N
MW578.55 g/mol
LogP6.64
Rot. Bonds6

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (PubChem CID 155560630) has the molecular formula C30H33Cl2N7O and a molecular weight of 578.55 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
PubChem CID155560630
Molecular FormulaC30H33Cl2N7O
Molecular Weight578.55 g/mol
Exact Mass577.21
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H33Cl2N7O/c31-21-10-12-23(13-11-21)39-27(24-8-4-5-9-25(24)32)37-26-28(34-19-35-29(26)39)38-16-14-22(15-17-38)36-30(40)33-18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H2,33,36,40)
InChIKeyMYJVRBMKLJIVAI-UHFFFAOYSA-N
XLogP6.64
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea with MolForge

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (CID 155560630) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea is O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The InChIKey is MYJVRBMKLJIVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O/c31-21-10-12-23(13-11-21)39-27(24-8-4-5-9-25(24)32)37-26-28(34-19-35-29(26)39)38-16-14-22(15-17-38)36-30(40)33-18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H2,33,36,40).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea has a molecular weight of 578.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea is sourced from PubChem (CID 155560630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).