N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane

C34H43F3N6O2 — CID 143596864

About N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane

N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane (PubChem CID 143596864) has the molecular formula C34H43F3N6O2 and a molecular weight of 624.75 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane
• PubChem CID: 143596864
• Molecular Formula: C34H43F3N6O2
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.34
• IUPAC Name: N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane
• SMILES: CC.CCN(CC)CCCNc1nc(-c2cc(C(=O)NC(C)(C)C)cc(F)c2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C32H37F3N6O2.C2H6/c1-7-40(8-2)16-10-15-36-31-37-27(22-17-20(18-25(35)19(22)3)30(43)39-32(4,5)6)21-13-14-26(42)41(29(21)38-31)28-23(33)11-9-12-24(28)34;1-2/h9,11-14,17-18H,7-8,10,15-16H2,1-6H3,(H,39,43)(H,36,37,38);1-2H3
• InChIKey: GTNIAXCGTZZHRY-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane?

The IUPAC name of N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane (CID 143596864) is N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane.

What is the SMILES notation for N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane?

The canonical SMILES for N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane is CC.CCN(CC)CCCNc1nc(-c2cc(C(=O)NC(C)(C)C)cc(F)c2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

What is the InChIKey of N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane?

The InChIKey is GTNIAXCGTZZHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O2.C2H6/c1-7-40(8-2)16-10-15-36-31-37-27(22-17-20(18-25(35)19(22)3)30(43)39-32(4,5)6)21-13-14-26(42)41(29(21)38-31)28-23(33)11-9-12-24(28)34;1-2/h9,11-14,17-18H,7-8,10,15-16H2,1-6H3,(H,39,43)(H,36,37,38);1-2H3.

What are the key properties of N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane?

N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane has a molecular weight of 624.75 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzamide;ethane is sourced from PubChem (CID 143596864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).