3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

C33H31F3N6O2 — CID 11635737

About 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (PubChem CID 11635737) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
• PubChem CID: 11635737
• Molecular Formula: C33H31F3N6O2
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.25
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N(C)CCCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C33H31F3N6O2/c1-20-9-10-21(32(44)37-23-13-11-22(34)12-14-23)19-25(20)29-24-15-16-28(43)42(30-26(35)7-5-8-27(30)36)31(24)39-33(38-29)41(4)18-6-17-40(2)3/h5,7-16,19H,6,17-18H2,1-4H3,(H,37,44)
• InChIKey: NXEBXAYKHQRNMQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (CID 11635737) is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(N(C)CCCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

The InChIKey is NXEBXAYKHQRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-20-9-10-21(32(44)37-23-13-11-22(34)12-14-23)19-25(20)29-24-15-16-28(43)42(30-26(35)7-5-8-27(30)36)31(24)39-33(38-29)41(4)18-6-17-40(2)3/h5,7-16,19H,6,17-18H2,1-4H3,(H,37,44).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide has a molecular weight of 600.65 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 11635737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).