4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

C25H24FN5O5S — CID 59492188

IUPAC4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C25H24FN5O5S/c1-13-4-11-19(18(26)12-13)28-22-20-21(14(2)23(32)29(22)3)30(25(34)31(24(20)33)16-5-6-16)15-7-9-17(10-8-15)37(27,35)36/h4,7-12,16,28H,5-6H2,1-3H3,(H2,27,35,36)
InChIKeyODVNEBOCVLCORQ-UHFFFAOYSA-N
MW525.56 g/mol
LogP2.33
Rot. Bonds5

About 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 59492188) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID59492188
Molecular FormulaC25H24FN5O5S
Molecular Weight525.56 g/mol
Exact Mass525.15
IUPAC Name4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C25H24FN5O5S/c1-13-4-11-19(18(26)12-13)28-22-20-21(14(2)23(32)29(22)3)30(25(34)31(24(20)33)16-5-6-16)15-7-9-17(10-8-15)37(27,35)36/h4,7-12,16,28H,5-6H2,1-3H3,(H2,27,35,36)
InChIKeyODVNEBOCVLCORQ-UHFFFAOYSA-N
XLogP2.33
TPSA138.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(3-fluoro-4-methylphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
CID 3241621
1-(4-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895839
1-[(4-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 134169681
1-[1-(4-Fluoro-benzenesulfonyl)-piperidin-4-yl]-3-p-tolyl-urea
CID 1433021
1-[(2-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 134169680
1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 134169682
US10584116, Example 12
CID 154827292
6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071726
N-(4-{[(4-methylphenyl)amino]sulfonyl}phenyl)-1-piperidinecarboxamide
CID 6461001
N~1~-(2,4-difluorophenyl)-N~3~-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)sulfonyl]-beta-alaninamide
CID 16195419
(2E)-3-(4-fluorophenyl)-N-({4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}carbamothioyl)prop-2-enamide
CID 6211764
N-[4-[4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 1445033

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (CID 59492188) is 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is ODVNEBOCVLCORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-13-4-11-19(18(26)12-13)28-22-20-21(14(2)23(32)29(22)3)30(25(34)31(24(20)33)16-5-6-16)15-7-9-17(10-8-15)37(27,35)36/h4,7-12,16,28H,5-6H2,1-3H3,(H2,27,35,36).
What are the key properties of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 525.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59492188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).