1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C21H18F3N5O2 — CID 89432436

IUPAC1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29)
InChIKeyYECWUMYCXJVIBR-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.68
Rot. Bonds8

About 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 89432436) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID89432436
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29)
InChIKeyYECWUMYCXJVIBR-UHFFFAOYSA-N
XLogP4.68
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
CID 89432434
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 156831783
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 139565426
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
CID 174786175
CID 145279170
CID 145279170
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134342296

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 89432436) is 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is YECWUMYCXJVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 429.40 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 89432436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).