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

C27H29Cl2N7O — CID 155520181

IUPAC3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea
SMILESCCCN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N7O/c1-3-14-34(2)27(37)32-19-12-15-35(16-13-19)25-23-26(31-17-30-25)36(20-10-8-18(28)9-11-20)24(33-23)21-6-4-5-7-22(21)29/h4-11,17,19H,3,12-16H2,1-2H3,(H,32,37)
InChIKeyRYYQBEUSAGAJPE-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.81
Rot. Bonds6

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

3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea (PubChem CID 155520181) has the molecular formula C27H29Cl2N7O and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea.

Molecular Properties

Compound Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea
PubChem CID155520181
Molecular FormulaC27H29Cl2N7O
Molecular Weight538.48 g/mol
Exact Mass537.18
IUPAC Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea
SMILESCCCN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N7O/c1-3-14-34(2)27(37)32-19-12-15-35(16-13-19)25-23-26(31-17-30-25)36(20-10-8-18(28)9-11-20)24(33-23)21-6-4-5-7-22(21)29/h4-11,17,19H,3,12-16H2,1-2H3,(H,32,37)
InChIKeyRYYQBEUSAGAJPE-UHFFFAOYSA-N
XLogP5.81
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.81
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-propylurea?
The IUPAC name of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea (CID 155520181) is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea.
What is the SMILES notation for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea?
The canonical SMILES for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea is CCCN(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-propylurea?
The InChIKey is RYYQBEUSAGAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O/c1-3-14-34(2)27(37)32-19-12-15-35(16-13-19)25-23-26(31-17-30-25)36(20-10-8-18(28)9-11-20)24(33-23)21-6-4-5-7-22(21)29/h4-11,17,19H,3,12-16H2,1-2H3,(H,32,37).
What are the key properties of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea?
3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-methyl-1-propylurea has a molecular weight of 538.48 g/mol, XLogP of 5.81, 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-propylurea is sourced from PubChem (CID 155520181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).