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

C28H31Cl2N7O — CID 155531899

IUPAC3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H31Cl2N7O/c1-18(2)16-35(3)28(38)33-20-12-14-36(15-13-20)26-24-27(32-17-31-26)37(21-10-8-19(29)9-11-21)25(34-24)22-6-4-5-7-23(22)30/h4-11,17-18,20H,12-16H2,1-3H3,(H,33,38)
InChIKeyCWBWBKVFAHDHEO-UHFFFAOYSA-N
MW552.51 g/mol
LogP6.06
Rot. Bonds6

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

3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea (PubChem CID 155531899) has the molecular formula C28H31Cl2N7O and a molecular weight of 552.51 g/mol. Its IUPAC name is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea
PubChem CID155531899
Molecular FormulaC28H31Cl2N7O
Molecular Weight552.51 g/mol
Exact Mass551.20
IUPAC Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H31Cl2N7O/c1-18(2)16-35(3)28(38)33-20-12-14-36(15-13-20)26-24-27(32-17-31-26)37(21-10-8-19(29)9-11-21)25(34-24)22-6-4-5-7-23(22)30/h4-11,17-18,20H,12-16H2,1-3H3,(H,33,38)
InChIKeyCWBWBKVFAHDHEO-UHFFFAOYSA-N
XLogP6.06
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
Cgp74514A
CID 2794188
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
Bms-279700
CID 9844320
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
N2-[(1R,2S)-2-Aminocyclohexyl]-N6-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine
CID 5327151

Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea?
The IUPAC name of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea (CID 155531899) is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea?
The canonical SMILES for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea is CC(C)CN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea?
The InChIKey is CWBWBKVFAHDHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O/c1-18(2)16-35(3)28(38)33-20-12-14-36(15-13-20)26-24-27(32-17-31-26)37(21-10-8-19(29)9-11-21)25(34-24)22-6-4-5-7-23(22)30/h4-11,17-18,20H,12-16H2,1-3H3,(H,33,38).
What are the key properties of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea?
3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea has a molecular weight of 552.51 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 155531899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).