3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide

C32H30F2N6O2 — CID 11947977

About 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide

3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide (PubChem CID 11947977) has the molecular formula C32H30F2N6O2 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 11947977
• Molecular Formula: C32H30F2N6O2
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
• SMILES: CNCCNc1nc(-c2cc(C(=O)NCCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
• InChI: InChI=1S/C32H30F2N6O2/c1-20-11-12-22(31(42)36-16-15-21-7-4-3-5-8-21)19-24(20)28-23-13-14-27(41)40(29-25(33)9-6-10-26(29)34)30(23)39-32(38-28)37-18-17-35-2/h3-14,19,35H,15-18H2,1-2H3,(H,36,42)(H,37,38,39)
• InChIKey: GWFFPTRESGLOPN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
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 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide (CID 11947977) is 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide is CNCCNc1nc(-c2cc(C(=O)NCCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is GWFFPTRESGLOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O2/c1-20-11-12-22(31(42)36-16-15-21-7-4-3-5-8-21)19-24(20)28-23-13-14-27(41)40(29-25(33)9-6-10-26(29)34)30(23)39-32(38-28)37-18-17-35-2/h3-14,19,35H,15-18H2,1-2H3,(H,36,42)(H,37,38,39).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide?

3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 568.63 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 11947977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).