6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine

C21H19FN7O5S- — CID 171399404

IUPAC6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine
SMILESC#Cc1cc(N(C)S(=O)[O-])c(Nc2cc(Nc3ccnc(=O)[nH]3)ncc2C(=O)NOCC)cc1F
InChIInChI=1S/C21H20FN7O5S/c1-4-12-8-17(29(3)35(32)33)16(9-14(12)22)25-15-10-19(26-18-6-7-23-21(31)27-18)24-11-13(15)20(30)28-34-5-2/h1,6-11H,5H2,2-3H3,(H,28,30)(H,32,33)(H3,23,24,25,26,27,31)/p-1
InChIKeyPPVLLFDAULGGAJ-UHFFFAOYSA-M
MW500.49 g/mol
LogP1.68
Rot. Bonds9

About 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine

6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine (PubChem CID 171399404) has the molecular formula C21H19FN7O5S- and a molecular weight of 500.49 g/mol. Its IUPAC name is 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine.

Molecular Properties

Compound Name6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine
PubChem CID171399404
Molecular FormulaC21H19FN7O5S-
Molecular Weight500.49 g/mol
Exact Mass500.12
IUPAC Name6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine
SMILESC#Cc1cc(N(C)S(=O)[O-])c(Nc2cc(Nc3ccnc(=O)[nH]3)ncc2C(=O)NOCC)cc1F
InChIInChI=1S/C21H20FN7O5S/c1-4-12-8-17(29(3)35(32)33)16(9-14(12)22)25-15-10-19(26-18-6-7-23-21(31)27-18)24-11-13(15)20(30)28-34-5-2/h1,6-11H,5H2,2-3H3,(H,28,30)(H,32,33)(H3,23,24,25,26,27,31)/p-1
InChIKeyPPVLLFDAULGGAJ-UHFFFAOYSA-M
XLogP1.68
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine
CID 170165897
4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine
CID 170166427
N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 167101509
4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
CID 163387368
4-[4-cyclopropyl-5-methyl-2-[methyl(methylsulfinyl)amino]anilino]-6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxypyridine-3-carboxamide
CID 170281477
4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfanyl)amino]anilino]-6-(cyclopropanecarbonylamino)-N-ethoxypyridine-3-carboxamide
CID 170284981
N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387624
4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide
CID 167101512
6-chloro-N-ethoxy-4-[5-fluoro-4-methyl-2-[methyl(methylsulfonyl)amino]anilino]pyridine-3-carboxamide
CID 167101251
6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 163387748
4-[4-cyclopropyl-2-[methyl(sulfino)amino]anilino]-5-(ethoxycarbamoyl)-2-[(6-methyl-2-pyridinyl)amino]pyridine
CID 170166824
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[ethylsulfonyl(methyl)amino]-4-fluoroanilino]pyridine-3-carboxamide
CID 163387356

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine?
The IUPAC name of 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine (CID 171399404) is 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine.
What is the SMILES notation for 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine?
The canonical SMILES for 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine is C#Cc1cc(N(C)S(=O)[O-])c(Nc2cc(Nc3ccnc(=O)[nH]3)ncc2C(=O)NOCC)cc1F.
What is the InChIKey of 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine?
The InChIKey is PPVLLFDAULGGAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20FN7O5S/c1-4-12-8-17(29(3)35(32)33)16(9-14(12)22)25-15-10-19(26-18-6-7-23-21(31)27-18)24-11-13(15)20(30)28-34-5-2/h1,6-11H,5H2,2-3H3,(H,28,30)(H,32,33)(H3,23,24,25,26,27,31)/p-1.
What are the key properties of 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine?
6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine has a molecular weight of 500.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(ethoxycarbamoyl)-4-[4-ethynyl-5-fluoro-2-[methyl(sulfinato)amino]anilino]-2-pyridinyl]amino]-2-oxo-1H-pyrimidine is sourced from PubChem (CID 171399404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).