4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid

C26H36F2N6O4 — CID 168928901

IUPAC4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid
SMILESC=O.CC(C)(F)CCN.CCOc1cc(-c2cc(N)c(F)cc2C)nc(-c2ccnc(NC)c2)n1.O=CO
InChIInChI=1S/C19H20FN5O.C5H12FN.CH2O2.CH2O/c1-4-26-18-10-16(13-9-15(21)14(20)7-11(13)2)24-19(25-18)12-5-6-23-17(8-12)22-3;1-5(2,6)3-4-7;2-1-3;1-2/h5-10H,4,21H2,1-3H3,(H,22,23);3-4,7H2,1-2H3;1H,(H,2,3);1H2
InChIKeyILBDZAGOIWRUOC-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.27
Rot. Bonds7

About 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid

4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid (PubChem CID 168928901) has the molecular formula C26H36F2N6O4 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid.

Molecular Properties

Compound Name4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid
PubChem CID168928901
Molecular FormulaC26H36F2N6O4
Molecular Weight534.61 g/mol
Exact Mass534.28
IUPAC Name4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid
SMILESC=O.CC(C)(F)CCN.CCOc1cc(-c2cc(N)c(F)cc2C)nc(-c2ccnc(NC)c2)n1.O=CO
InChIInChI=1S/C19H20FN5O.C5H12FN.CH2O2.CH2O/c1-4-26-18-10-16(13-9-15(21)14(20)7-11(13)2)24-19(25-18)12-5-6-23-17(8-12)22-3;1-5(2,6)3-4-7;2-1-3;1-2/h5-10H,4,21H2,1-3H3,(H,22,23);3-4,7H2,1-2H3;1H,(H,2,3);1H2
InChIKeyILBDZAGOIWRUOC-UHFFFAOYSA-N
XLogP4.27
TPSA166.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide
CID 168929574
2-[[4-(5-amino-4-fluoro-2-methylphenyl)-6-pyridin-4-yl-2-pyridinyl]oxy]ethanol
CID 168928786
4-[6-(5-amino-4-fluoro-2-methylphenyl)pyridazin-4-yl]-N-methylpyridine-2-carboxamide
CID 168928827
4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine
CID 168928545
2-[[4-(5-amino-2-methyl-3-pyridinyl)-6-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]ethanol
CID 168928493
2,2,2-trichloroethyl N-[6-methyl-5-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]-3-pyridinyl]carbamate
CID 168928631
6-methyl-5-[2-[2-(methylamino)-4-pyridinyl]pyrimidin-4-yl]-N-(2,2,2-trichloroethyl)pyridin-3-amine
CID 168928871
N-[4-[4-[5-(ethylcarbamoylamino)-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168928337
ethyl 5-[2-(methylamino)-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 70509833
N-[4-[2-[2-methyl-5-(methylamino)phenyl]pyrimidin-4-yl]-2-pyridinyl]acetamide;2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 168930442
cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
CID 168928946
4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane
CID 168928755

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid?
The IUPAC name of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid (CID 168928901) is 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid.
What is the SMILES notation for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid?
The canonical SMILES for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid is C=O.CC(C)(F)CCN.CCOc1cc(-c2cc(N)c(F)cc2C)nc(-c2ccnc(NC)c2)n1.O=CO.
What is the InChIKey of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid?
The InChIKey is ILBDZAGOIWRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O.C5H12FN.CH2O2.CH2O/c1-4-26-18-10-16(13-9-15(21)14(20)7-11(13)2)24-19(25-18)12-5-6-23-17(8-12)22-3;1-5(2,6)3-4-7;2-1-3;1-2/h5-10H,4,21H2,1-3H3,(H,22,23);3-4,7H2,1-2H3;1H,(H,2,3);1H2.
What are the key properties of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid?
4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid has a molecular weight of 534.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-ethoxypyrimidin-2-yl]-N-methylpyridin-2-amine;3-fluoro-3-methylbutan-1-amine;formaldehyde;formic acid is sourced from PubChem (CID 168928901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).