N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C27H28F4N10O2 — CID 58876746

IUPACN'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H28F4N10O2/c1-17-15-41(16-35-17)21-11-18(27(29,30)31)10-20(12-21)36-19-2-3-23(33-13-19)25(42)38-39-26-34-14-22(28)24(37-26)32-4-5-40-6-8-43-9-7-40/h2-3,10-16,36H,4-9H2,1H3,(H,38,42)(H2,32,34,37,39)
InChIKeyRJGGDLIHGBKSKV-UHFFFAOYSA-N
MW600.58 g/mol
LogP3.77
Rot. Bonds10

About N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876746) has the molecular formula C27H28F4N10O2 and a molecular weight of 600.58 g/mol. Its IUPAC name is N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876746
Molecular FormulaC27H28F4N10O2
Molecular Weight600.58 g/mol
Exact Mass600.23
IUPAC NameN'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H28F4N10O2/c1-17-15-41(16-35-17)21-11-18(27(29,30)31)10-20(12-21)36-19-2-3-23(33-13-19)25(42)38-39-26-34-14-22(28)24(37-26)32-4-5-40-6-8-43-9-7-40/h2-3,10-16,36H,4-9H2,1H3,(H,38,42)(H2,32,34,37,39)
InChIKeyRJGGDLIHGBKSKV-UHFFFAOYSA-N
XLogP3.77
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide with MolForge

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Related Compounds

US8653087, III-351
CID 68036118
US8653087, III-382
CID 68036155
US8653087, III-388
CID 68036166
US8653087, III-389
CID 68036167
US8653087, III-391
CID 68036169
US8653087, III-393
CID 68036171
US8653087, III-503
CID 68036316
2-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456031
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456083
3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]benzamide
CID 90456541
N-(5-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-6-methylpyridin-3-yl)-3-(trifluoromethyl)benzamide
CID 90456804
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117610008

Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876746) is N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(NCCN5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is RJGGDLIHGBKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N10O2/c1-17-15-41(16-35-17)21-11-18(27(29,30)31)10-20(12-21)36-19-2-3-23(33-13-19)25(42)38-39-26-34-14-22(28)24(37-26)32-4-5-40-6-8-43-9-7-40/h2-3,10-16,36H,4-9H2,1H3,(H,38,42)(H2,32,34,37,39).
What are the key properties of N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 600.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).