3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide

C20H22F3N7O2 — CID 90330684

IUPAC3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(N)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N7O2/c1-2-16(31)27-14-7-3-4-8-15(14)28-17-13(20(21,22)23)10-25-19(29-17)26-12-6-5-9-30(11-12)18(24)32/h2-4,7-8,10,12H,1,5-6,9,11H2,(H2,24,32)(H,27,31)(H2,25,26,28,29)
InChIKeyMCYOELONLGVSHK-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.32
Rot. Bonds6

About 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide

3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 90330684) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
PubChem CID90330684
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(N)=O)C2)ncc1C(F)(F)F
InChIInChI=1S/C20H22F3N7O2/c1-2-16(31)27-14-7-3-4-8-15(14)28-17-13(20(21,22)23)10-25-19(29-17)26-12-6-5-9-30(11-12)18(24)32/h2-4,7-8,10,12H,1,5-6,9,11H2,(H2,24,32)(H,27,31)(H2,25,26,28,29)
InChIKeyMCYOELONLGVSHK-UHFFFAOYSA-N
XLogP3.32
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 90331432
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146516005
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?
The IUPAC name of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide (CID 90330684) is 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?
The canonical SMILES for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(NC2CCCN(C(N)=O)C2)ncc1C(F)(F)F.
What is the InChIKey of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?
The InChIKey is MCYOELONLGVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-2-16(31)27-14-7-3-4-8-15(14)28-17-13(20(21,22)23)10-25-19(29-17)26-12-6-5-9-30(11-12)18(24)32/h2-4,7-8,10,12H,1,5-6,9,11H2,(H2,24,32)(H,27,31)(H2,25,26,28,29).
What are the key properties of 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide?
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 90330684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).