1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea

C25H28FN7O3 — CID 69297529

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)cc2C)cc2cnc(NC)nc21
InChIInChI=1S/C25H28FN7O3/c1-7-33-21-14(12-28-23(27-6)31-21)9-16(22(33)34)15-10-18(17(26)8-13(15)2)29-24(35)30-20-11-19(36-32-20)25(3,4)5/h8-12H,7H2,1-6H3,(H,27,28,31)(H2,29,30,32,35)
InChIKeyHMKJSXCPFGYVAB-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.90
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea (PubChem CID 69297529) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea
PubChem CID69297529
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)cc2C)cc2cnc(NC)nc21
InChIInChI=1S/C25H28FN7O3/c1-7-33-21-14(12-28-23(27-6)31-21)9-16(22(33)34)15-10-18(17(26)8-13(15)2)29-24(35)30-20-11-19(36-32-20)25(3,4)5/h8-12H,7H2,1-6H3,(H,27,28,31)(H2,29,30,32,35)
InChIKeyHMKJSXCPFGYVAB-UHFFFAOYSA-N
XLogP4.90
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea (CID 69297529) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)cc2C)cc2cnc(NC)nc21.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea?
The InChIKey is HMKJSXCPFGYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-7-33-21-14(12-28-23(27-6)31-21)9-16(22(33)34)15-10-18(17(26)8-13(15)2)29-24(35)30-20-11-19(36-32-20)25(3,4)5/h8-12H,7H2,1-6H3,(H,27,28,31)(H2,29,30,32,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea has a molecular weight of 493.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[8-ethyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 69297529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).