3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C28H28F2N8O2S — CID 59208078

About 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59208078) has the molecular formula C28H28F2N8O2S and a molecular weight of 578.65 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 59208078
• Molecular Formula: C28H28F2N8O2S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C28H28F2N8O2S/c1-16-8-9-17(25(39)36-27-32-11-13-41-27)14-18(16)22-19-15-33-28(40)38(23-20(29)6-4-7-21(23)30)24(19)35-26(34-22)31-10-5-12-37(2)3/h4,6-9,11,13-14H,5,10,12,15H2,1-3H3,(H,33,40)(H,31,34,35)(H,32,36,39)
• InChIKey: ORKODBRBAGUHES-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 59208078) is 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is ORKODBRBAGUHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2S/c1-16-8-9-17(25(39)36-27-32-11-13-41-27)14-18(16)22-19-15-33-28(40)38(23-20(29)6-4-7-21(23)30)24(19)35-26(34-22)31-10-5-12-37(2)3/h4,6-9,11,13-14H,5,10,12,15H2,1-3H3,(H,33,40)(H,31,34,35)(H,32,36,39).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 578.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59208078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).