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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide

C32H31FN8O4 — CID 58264069

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-[3-methyl-4-[(prop-2-enoylamino)methyl]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
InChIInChI=1S/C32H31FN8O4/c1-6-26(42)34-15-20-9-10-21(13-18(20)3)36-29(43)19-8-7-17(2)23(14-19)37-31-35-16-22(33)27(41-31)38-25-12-11-24-28(39-25)40-30(44)32(4,5)45-24/h6-14,16H,1,15H2,2-5H3,(H,34,42)(H,36,43)(H3,35,37,38,39,40,41,44)
InChIKeyKYQUNZZQQASCJI-UHFFFAOYSA-N
MW610.65 g/mol
LogP5.28
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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide (PubChem CID 58264069) has the molecular formula C32H31FN8O4 and a molecular weight of 610.65 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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide
PubChem CID58264069
Molecular FormulaC32H31FN8O4
Molecular Weight610.65 g/mol
Exact Mass610.25
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-[3-methyl-4-[(prop-2-enoylamino)methyl]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
InChIInChI=1S/C32H31FN8O4/c1-6-26(42)34-15-20-9-10-21(13-18(20)3)36-29(43)19-8-7-17(2)23(14-19)37-31-35-16-22(33)27(41-31)38-25-12-11-24-28(39-25)40-30(44)32(4,5)45-24/h6-14,16H,1,15H2,2-5H3,(H,34,42)(H,36,43)(H3,35,37,38,39,40,41,44)
InChIKeyKYQUNZZQQASCJI-UHFFFAOYSA-N
XLogP5.28
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 55.28
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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide (CID 58264069) 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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]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.
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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide?
The InChIKey is KYQUNZZQQASCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O4/c1-6-26(42)34-15-20-9-10-21(13-18(20)3)36-29(43)19-8-7-17(2)23(14-19)37-31-35-16-22(33)27(41-31)38-25-12-11-24-28(39-25)40-30(44)32(4,5)45-24/h6-14,16H,1,15H2,2-5H3,(H,34,42)(H,36,43)(H3,35,37,38,39,40,41,44).
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-[3-methyl-4-[(prop-2-enoylamino)methyl]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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide has a molecular weight of 610.65 g/mol, XLogP of 5.28, 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-[3-methyl-4-[(prop-2-enoylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 58264069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).