3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H28F4N8O4 — CID 126514102

IUPAC3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C32H28F4N8O4/c1-5-25(45)37-14-18-8-9-19(13-20(18)32(34,35)36)39-28(46)17-7-6-16(2)22(12-17)40-30-38-15-21(33)26(44-30)41-24-11-10-23-27(42-24)43-29(47)31(3,4)48-23/h5-13,15H,1,14H2,2-4H3,(H,37,45)(H,39,46)(H3,38,40,41,42,43,44,47)
InChIKeyCUJDTGCVYZIGSH-UHFFFAOYSA-N
MW664.62 g/mol
LogP5.99
Rot. Bonds9

About 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 126514102) has the molecular formula C32H28F4N8O4 and a molecular weight of 664.62 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID126514102
Molecular FormulaC32H28F4N8O4
Molecular Weight664.62 g/mol
Exact Mass664.22
IUPAC Name3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C32H28F4N8O4/c1-5-25(45)37-14-18-8-9-19(13-20(18)32(34,35)36)39-28(46)17-7-6-16(2)22(12-17)40-30-38-15-21(33)26(44-30)41-24-11-10-23-27(42-24)43-29(47)31(3,4)48-23/h5-13,15H,1,14H2,2-4H3,(H,37,45)(H,39,46)(H3,38,40,41,42,43,44,47)
InChIKeyCUJDTGCVYZIGSH-UHFFFAOYSA-N
XLogP5.99
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 126514102) is 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is C=CC(=O)NCc1ccc(NC(=O)c2ccc(C)c(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CUJDTGCVYZIGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N8O4/c1-5-25(45)37-14-18-8-9-19(13-20(18)32(34,35)36)39-28(46)17-7-6-16(2)22(12-17)40-30-38-15-21(33)26(44-30)41-24-11-10-23-27(42-24)43-29(47)31(3,4)48-23/h5-13,15H,1,14H2,2-4H3,(H,37,45)(H,39,46)(H3,38,40,41,42,43,44,47).
What are the key properties of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 664.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 126514102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).