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

C27H29Cl2N7O2 — CID 155529389

IUPAC3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N7O2/c1-34(15-16-38-2)27(37)32-19-11-13-35(14-12-19)25-23-26(31-17-30-25)36(20-9-7-18(28)8-10-20)24(33-23)21-5-3-4-6-22(21)29/h3-10,17,19H,11-16H2,1-2H3,(H,32,37)
InChIKeyYHKVIEXIJFZNEE-UHFFFAOYSA-N
MW554.48 g/mol
LogP5.05
Rot. Bonds7

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

3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea (PubChem CID 155529389) has the molecular formula C27H29Cl2N7O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
PubChem CID155529389
Molecular FormulaC27H29Cl2N7O2
Molecular Weight554.48 g/mol
Exact Mass553.18
IUPAC Name3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H29Cl2N7O2/c1-34(15-16-38-2)27(37)32-19-11-13-35(14-12-19)25-23-26(31-17-30-25)36(20-9-7-18(28)8-10-20)24(33-23)21-5-3-4-6-22(21)29/h3-10,17,19H,11-16H2,1-2H3,(H,32,37)
InChIKeyYHKVIEXIJFZNEE-UHFFFAOYSA-N
XLogP5.05
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
Flt3-IN-3
CID 133081975
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876

Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea (CID 155529389) is 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea is COCCN(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-(2-methoxyethyl)-1-methylurea?
The InChIKey is YHKVIEXIJFZNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O2/c1-34(15-16-38-2)27(37)32-19-11-13-35(14-12-19)25-23-26(31-17-30-25)36(20-9-7-18(28)8-10-20)24(33-23)21-5-3-4-6-22(21)29/h3-10,17,19H,11-16H2,1-2H3,(H,32,37).
What are the key properties of 3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea?
3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea has a molecular weight of 554.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 155529389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).