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

C33H42F2N6O3 — CID 143596914

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

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane (PubChem CID 143596914) has the molecular formula C33H42F2N6O3 and a molecular weight of 608.73 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane.

Molecular Properties

• Compound Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane
• PubChem CID: 143596914
• Molecular Formula: C33H42F2N6O3
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.33
• IUPAC Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane
• SMILES: CC.CCN(CC)CCCNc1nc(-c2cc(C(=O)NCCOC)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C31H36F2N6O3.C2H6/c1-5-38(6-2)17-8-15-35-31-36-27(23-19-21(12-11-20(23)3)30(41)34-16-18-42-4)22-13-14-26(40)39(29(22)37-31)28-24(32)9-7-10-25(28)33;1-2/h7,9-14,19H,5-6,8,15-18H2,1-4H3,(H,34,41)(H,35,36,37);1-2H3
• InChIKey: AVJSKTSOEDITIY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane (CID 143596914) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane.

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

The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane is CC.CCN(CC)CCCNc1nc(-c2cc(C(=O)NCCOC)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

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

The InChIKey is AVJSKTSOEDITIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3.C2H6/c1-5-38(6-2)17-8-15-35-31-36-27(23-19-21(12-11-20(23)3)30(41)34-16-18-42-4)22-13-14-26(40)39(29(22)37-31)28-24(32)9-7-10-25(28)33;1-2/h7,9-14,19H,5-6,8,15-18H2,1-4H3,(H,34,41)(H,35,36,37);1-2H3.

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

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane has a molecular weight of 608.73 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane is sourced from PubChem (CID 143596914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).