7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

C30H28ClN5O2S — CID 171692056

IUPAC7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H28ClN5O2S/c1-21-11-12-22(2)27(17-21)39(37,38)35-15-13-34(14-16-35)29-28-26(23-7-4-3-5-8-23)19-36(30(28)33-20-32-29)25-10-6-9-24(31)18-25/h3-12,17-20H,13-16H2,1-2H3
InChIKeyLAZXOAPXMMJFAH-UHFFFAOYSA-N
MW558.11 g/mol
LogP5.87
Rot. Bonds5

About 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 171692056) has the molecular formula C30H28ClN5O2S and a molecular weight of 558.11 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID171692056
Molecular FormulaC30H28ClN5O2S
Molecular Weight558.11 g/mol
Exact Mass557.17
IUPAC Name7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H28ClN5O2S/c1-21-11-12-22(2)27(17-21)39(37,38)35-15-13-34(14-16-35)29-28-26(23-7-4-3-5-8-23)19-36(30(28)33-20-32-29)25-10-6-9-24(31)18-25/h3-12,17-20H,13-16H2,1-2H3
InChIKeyLAZXOAPXMMJFAH-UHFFFAOYSA-N
XLogP5.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171336538
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647053
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
7-(4-bromophenyl)-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4258683
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3511177

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 171692056) is 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is LAZXOAPXMMJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2S/c1-21-11-12-22(2)27(17-21)39(37,38)35-15-13-34(14-16-35)29-28-26(23-7-4-3-5-8-23)19-36(30(28)33-20-32-29)25-10-6-9-24(31)18-25/h3-12,17-20H,13-16H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 558.11 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171692056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).