2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C23H20F4N6O2 — CID 90331352

IUPAC2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NC)c(F)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H20F4N6O2/c1-4-19(34)30-16-7-5-6-8-17(16)31-20-14(23(25,26)27)11-29-22(33-20)32-18-10-13(21(35)28-3)15(24)9-12(18)2/h4-11H,1H2,2-3H3,(H,28,35)(H,30,34)(H2,29,31,32,33)
InChIKeyMPTHHVCKJMXTEU-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.91
Rot. Bonds7

About 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 90331352) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID90331352
Molecular FormulaC23H20F4N6O2
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC Name2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NC)c(F)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H20F4N6O2/c1-4-19(34)30-16-7-5-6-8-17(16)31-20-14(23(25,26)27)11-29-22(33-20)32-18-10-13(21(35)28-3)15(24)9-12(18)2/h4-11H,1H2,2-3H3,(H,28,35)(H,30,34)(H2,29,31,32,33)
InChIKeyMPTHHVCKJMXTEU-UHFFFAOYSA-N
XLogP4.91
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 90331352) is 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc(C(=O)NC)c(F)cc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MPTHHVCKJMXTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c1-4-19(34)30-16-7-5-6-8-17(16)31-20-14(23(25,26)27)11-29-22(33-20)32-18-10-13(21(35)28-3)15(24)9-12(18)2/h4-11H,1H2,2-3H3,(H,28,35)(H,30,34)(H2,29,31,32,33).
What are the key properties of 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 488.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 90331352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).