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

C28H23ClFN5O2S — CID 171336538

IUPAC7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23ClFN5O2S/c29-21-9-11-23(12-10-21)35-18-25(20-5-2-1-3-6-20)26-27(31-19-32-28(26)35)33-13-15-34(16-14-33)38(36,37)24-8-4-7-22(30)17-24/h1-12,17-19H,13-16H2
InChIKeyMQDPQGPRMPDZQB-UHFFFAOYSA-N
MW548.04 g/mol
LogP5.39
Rot. Bonds5

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

7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 171336538) has the molecular formula C28H23ClFN5O2S and a molecular weight of 548.04 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID171336538
Molecular FormulaC28H23ClFN5O2S
Molecular Weight548.04 g/mol
Exact Mass547.12
IUPAC Name7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23ClFN5O2S/c29-21-9-11-23(12-10-21)35-18-25(20-5-2-1-3-6-20)26-27(31-19-32-28(26)35)33-13-15-34(16-14-33)38(36,37)24-8-4-7-22(30)17-24/h1-12,17-19H,13-16H2
InChIKeyMQDPQGPRMPDZQB-UHFFFAOYSA-N
XLogP5.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 163347332
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
(2-chlorophenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646748
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
5-(4-fluorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 24980394
7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4086108
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 16646794
7-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4290002

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 171336538) is 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is O=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is MQDPQGPRMPDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2S/c29-21-9-11-23(12-10-21)35-18-25(20-5-2-1-3-6-20)26-27(31-19-32-28(26)35)33-13-15-34(16-14-33)38(36,37)24-8-4-7-22(30)17-24/h1-12,17-19H,13-16H2.
What are the key properties of 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 548.04 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171336538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).