3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide

C27H32FN7O2S — CID 144806832

IUPAC3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
SMILESCN(c1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21)S(=O)(=O)CCCF
InChIInChI=1S/C27H32FN7O2S/c1-33(38(36,37)18-4-12-28)25-6-3-2-5-22(25)20-35-15-11-21-19-30-27(32-26(21)35)31-23-7-9-24(10-8-23)34-16-13-29-14-17-34/h2-3,5-11,15,19,29H,4,12-14,16-18,20H2,1H3,(H,30,31,32)
InChIKeyGGEUFIHUPPSQKT-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.76
Rot. Bonds10

About 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide

3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide (PubChem CID 144806832) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
PubChem CID144806832
Molecular FormulaC27H32FN7O2S
Molecular Weight537.67 g/mol
Exact Mass537.23
IUPAC Name3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
SMILESCN(c1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21)S(=O)(=O)CCCF
InChIInChI=1S/C27H32FN7O2S/c1-33(38(36,37)18-4-12-28)25-6-3-2-5-22(25)20-35-15-11-21-19-30-27(32-26(21)35)31-23-7-9-24(10-8-23)34-16-13-29-14-17-34/h2-3,5-11,15,19,29H,4,12-14,16-18,20H2,1H3,(H,30,31,32)
InChIKeyGGEUFIHUPPSQKT-UHFFFAOYSA-N
XLogP3.76
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 144806869
7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-(3-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 123341981
N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
CID 122438961
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
2-(4-piperazin-1-ylanilino)-8-(9H-xanthen-9-yl)pyrido[2,3-d]pyrimidin-7-one
CID 150363482
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 166545794
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide (CID 144806832) is 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide is CN(c1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21)S(=O)(=O)CCCF.
What is the InChIKey of 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide?
The InChIKey is GGEUFIHUPPSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-33(38(36,37)18-4-12-28)25-6-3-2-5-22(25)20-35-15-11-21-19-30-27(32-26(21)35)31-23-7-9-24(10-8-23)34-16-13-29-14-17-34/h2-3,5-11,15,19,29H,4,12-14,16-18,20H2,1H3,(H,30,31,32).
What are the key properties of 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide?
3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide has a molecular weight of 537.67 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 144806832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).