4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C29H25F2N5O3S — CID 163347332

IUPAC4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(S(=O)(=O)c5c(F)cccc5F)CC4)ncnc32)cc1
InChIInChI=1S/C29H25F2N5O3S/c1-39-22-12-10-21(11-13-22)36-18-23(20-6-3-2-4-7-20)26-28(32-19-33-29(26)36)34-14-16-35(17-15-34)40(37,38)27-24(30)8-5-9-25(27)31/h2-13,18-19H,14-17H2,1H3
InChIKeyPUKLXAITFPTIGC-UHFFFAOYSA-N
MW561.61 g/mol
LogP4.89
Rot. Bonds6

About 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 163347332) has the molecular formula C29H25F2N5O3S and a molecular weight of 561.61 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID163347332
Molecular FormulaC29H25F2N5O3S
Molecular Weight561.61 g/mol
Exact Mass561.16
IUPAC Name4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(S(=O)(=O)c5c(F)cccc5F)CC4)ncnc32)cc1
InChIInChI=1S/C29H25F2N5O3S/c1-39-22-12-10-21(11-13-22)36-18-23(20-6-3-2-4-7-20)26-28(32-19-33-29(26)36)34-14-16-35(17-15-34)40(37,38)27-24(30)8-5-9-25(27)31/h2-13,18-19H,14-17H2,1H3
InChIKeyPUKLXAITFPTIGC-UHFFFAOYSA-N
XLogP4.89
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644
7-(4-chlorophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171336538
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 16646864
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 163347332) is 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(S(=O)(=O)c5c(F)cccc5F)CC4)ncnc32)cc1.
What is the InChIKey of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is PUKLXAITFPTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3S/c1-39-22-12-10-21(11-13-22)36-18-23(20-6-3-2-4-7-20)26-28(32-19-33-29(26)36)34-14-16-35(17-15-34)40(37,38)27-24(30)8-5-9-25(27)31/h2-13,18-19H,14-17H2,1H3.
What are the key properties of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 561.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 163347332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).