3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C29H32F2N6O2 — CID 59212716

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 59212716) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 59212716
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N(C)CCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C29H32F2N6O2/c1-17(2)32-28(39)19-11-10-18(3)21(16-19)25-20-12-13-24(38)37(26-22(30)8-7-9-23(26)31)27(20)34-29(33-25)36(6)15-14-35(4)5/h7-13,16-17H,14-15H2,1-6H3,(H,32,39)
• InChIKey: GFWDYBIDHGPAPL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.17
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-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 59212716) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N(C)CCN(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is GFWDYBIDHGPAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-17(2)32-28(39)19-11-10-18(3)21(16-19)25-20-12-13-24(38)37(26-22(30)8-7-9-23(26)31)27(20)34-29(33-25)36(6)15-14-35(4)5/h7-13,16-17H,14-15H2,1-6H3,(H,32,39).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 534.61 g/mol, XLogP of 4.17, 8 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-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 59212716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).