1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide

C23H23FIN7O5S — CID 166080989

IUPAC1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cn1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cn1
InChIInChI=1S/C23H23FIN7O5S/c1-12-19-18(20(29(3)21(12)33)28-17-7-4-13(25)8-16(17)24)22(34)32(14-5-6-14)23(35)31(19)15-9-27-30(10-15)11-38(36,37)26-2/h4,7-10,14,26,28H,5-6,11H2,1-3H3
InChIKeyPEWSHSZKFZDZBM-UHFFFAOYSA-N
MW655.45 g/mol
LogP1.68
Rot. Bonds7

About 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide

1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide (PubChem CID 166080989) has the molecular formula C23H23FIN7O5S and a molecular weight of 655.45 g/mol. Its IUPAC name is 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide
PubChem CID166080989
Molecular FormulaC23H23FIN7O5S
Molecular Weight655.45 g/mol
Exact Mass655.05
IUPAC Name1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cn1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cn1
InChIInChI=1S/C23H23FIN7O5S/c1-12-19-18(20(29(3)21(12)33)28-17-7-4-13(25)8-16(17)24)22(34)32(14-5-6-14)23(35)31(19)15-9-27-30(10-15)11-38(36,37)26-2/h4,7-10,14,26,28H,5-6,11H2,1-3H3
InChIKeyPEWSHSZKFZDZBM-UHFFFAOYSA-N
XLogP1.68
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

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
Nvs-bptf-C
CID 162657272
(6S)-3-(5-acetyl-1,1-dioxo-1,2,5-thiadiazinan-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182799
3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 166080871
(6S)-3-(5-acetyl-1,1-dioxo-6H-1,2,5-thiadiazin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 175216544
N-cyclopropyl-3-{[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl}-1-methyl-1H-pyrazole-4-carboxamide
CID 53142771
3-(methanesulfonamido)-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]piperidine-1-carboxamide
CID 47039274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide (CID 166080989) is 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cn1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cn1.
What is the InChIKey of 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide?
The InChIKey is PEWSHSZKFZDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN7O5S/c1-12-19-18(20(29(3)21(12)33)28-17-7-4-13(25)8-16(17)24)22(34)32(14-5-6-14)23(35)31(19)15-9-27-30(10-15)11-38(36,37)26-2/h4,7-10,14,26,28H,5-6,11H2,1-3H3.
What are the key properties of 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide?
1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide has a molecular weight of 655.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]pyrazol-1-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166080989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).