4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine

C27H21F2N6O5S- — CID 175340194

IUPAC4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESNC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(Nc4cccc(NS(=O)[O-])c4)n3)c(F)c2)CC1
InChIInChI=1S/C27H22F2N6O5S/c28-16-4-6-19(7-5-16)35(25(37)27(11-12-27)24(30)36)20-8-9-22(21(29)15-20)40-23-10-13-31-26(33-23)32-17-2-1-3-18(14-17)34-41(38)39/h1-10,13-15,34H,11-12H2,(H2,30,36)(H,38,39)(H,31,32,33)/p-1
InChIKeyMBOUNYUKJFMCSE-UHFFFAOYSA-M
MW579.57 g/mol
LogP4.43
Rot. Bonds10

About 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine

4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 175340194) has the molecular formula C27H21F2N6O5S- and a molecular weight of 579.57 g/mol. Its IUPAC name is 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID175340194
Molecular FormulaC27H21F2N6O5S-
Molecular Weight579.57 g/mol
Exact Mass579.13
IUPAC Name4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESNC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(Nc4cccc(NS(=O)[O-])c4)n3)c(F)c2)CC1
InChIInChI=1S/C27H22F2N6O5S/c28-16-4-6-19(7-5-16)35(25(37)27(11-12-27)24(30)36)20-8-9-22(21(29)15-20)40-23-10-13-31-26(33-23)32-17-2-1-3-18(14-17)34-41(38)39/h1-10,13-15,34H,11-12H2,(H2,30,36)(H,38,39)(H,31,32,33)/p-1
InChIKeyMBOUNYUKJFMCSE-UHFFFAOYSA-M
XLogP4.43
TPSA162.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-N'-[3-fluoro-4-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 72948006
1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 165176719
1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68688918
1-N'-[3-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68517044
1-N'-[4-[6-[[4-(azetidin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90904249
1-N'-[3-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 69023594
1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
CID 165176697
1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68514244
4-(4-amino-2-fluorophenoxy)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 59852945
1-N'-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 170901391
1-N'-[4-[[7-(dimethylamino)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 134360738

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 175340194) is 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(Nc4cccc(NS(=O)[O-])c4)n3)c(F)c2)CC1.
What is the InChIKey of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is MBOUNYUKJFMCSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22F2N6O5S/c28-16-4-6-19(7-5-16)35(25(37)27(11-12-27)24(30)36)20-8-9-22(21(29)15-20)40-23-10-13-31-26(33-23)32-17-2-1-3-18(14-17)34-41(38)39/h1-10,13-15,34H,11-12H2,(H2,30,36)(H,38,39)(H,31,32,33)/p-1.
What are the key properties of 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine?
4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 579.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 175340194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).