3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide

C16H18FN7O3S — CID 137166951

IUPAC3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide
SMILESCn1ncc2c(=O)[nH]c(N3CCN(c4ccc(S(N)(=O)=O)cc4F)CC3)nc21
InChIInChI=1S/C16H18FN7O3S/c1-22-14-11(9-19-22)15(25)21-16(20-14)24-6-4-23(5-7-24)13-3-2-10(8-12(13)17)28(18,26)27/h2-3,8-9H,4-7H2,1H3,(H2,18,26,27)(H,20,21,25)
InChIKeyJCDJLDKRHOGOEO-UHFFFAOYSA-N
MW407.43 g/mol
LogP-0.23
Rot. Bonds3

About 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide

3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide (PubChem CID 137166951) has the molecular formula C16H18FN7O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide
PubChem CID137166951
Molecular FormulaC16H18FN7O3S
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide
SMILESCn1ncc2c(=O)[nH]c(N3CCN(c4ccc(S(N)(=O)=O)cc4F)CC3)nc21
InChIInChI=1S/C16H18FN7O3S/c1-22-14-11(9-19-22)15(25)21-16(20-14)24-6-4-23(5-7-24)13-3-2-10(8-12(13)17)28(18,26)27/h2-3,8-9H,4-7H2,1H3,(H2,18,26,27)(H,20,21,25)
InChIKeyJCDJLDKRHOGOEO-UHFFFAOYSA-N
XLogP-0.23
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Nvs-bptf-1
CID 154827476
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239
3-[4-(4-acetylpiperazin-1-yl)sulfonylanilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 90367217
(2R)-2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-fluorophenyl)propanamide
CID 136087051
7-(1-Cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
CID 164625313
N-[4-(Morpholine-4-sulfonyl)-phenyl]-2-(4-oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 1088465
4-[6-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 145956251
[7-(difluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136153036
1-(tert-butyl)-5-(3-(4-(2-fluorophenyl)piperazin-1-yl)-3-oxopropyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 16881941
2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(2-fluorophenyl)acetamide
CID 44058968
4-(6-methyl-4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)benzenesulfonamide
CID 44442421
N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide
CID 44818237

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide (CID 137166951) is 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide is Cn1ncc2c(=O)[nH]c(N3CCN(c4ccc(S(N)(=O)=O)cc4F)CC3)nc21.
What is the InChIKey of 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is JCDJLDKRHOGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O3S/c1-22-14-11(9-19-22)15(25)21-16(20-14)24-6-4-23(5-7-24)13-3-2-10(8-12(13)17)28(18,26)27/h2-3,8-9H,4-7H2,1H3,(H2,18,26,27)(H,20,21,25).
What are the key properties of 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide?
3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 407.43 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 137166951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).