tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane

C29H38FN5O5 — CID 166080841

About tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane

tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane (PubChem CID 166080841) has the molecular formula C29H38FN5O5 and a molecular weight of 555.65 g/mol. Its IUPAC name is tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane
• PubChem CID: 166080841
• Molecular Formula: C29H38FN5O5
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.29
• IUPAC Name: tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane
• SMILES: CC.Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(NC4CN(C(=O)OC(C)(C)C)C4)c(C)c(=O)n(C)c32)c(F)c1
• InChI: InChI=1S/C27H32FN5O5.C2H6/c1-14-7-10-19(18(28)11-14)33-22-20(24(35)32(25(33)36)17-8-9-17)21(15(2)23(34)30(22)6)29-16-12-31(13-16)26(37)38-27(3,4)5;1-2/h7,10-11,16-17,29H,8-9,12-13H2,1-6H3;1-2H3
• InChIKey: VWFRUQUDSMWSLH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane (CID 166080841) is tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane is CC.Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(NC4CN(C(=O)OC(C)(C)C)C4)c(C)c(=O)n(C)c32)c(F)c1.

What is the InChIKey of tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane?

The InChIKey is VWFRUQUDSMWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5.C2H6/c1-14-7-10-19(18(28)11-14)33-22-20(24(35)32(25(33)36)17-8-9-17)21(15(2)23(34)30(22)6)29-16-12-31(13-16)26(37)38-27(3,4)5;1-2/h7,10-11,16-17,29H,8-9,12-13H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane?

tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane has a molecular weight of 555.65 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 166080841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).