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

C56H45F4N13O6S3 — CID 159026726

About 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 159026726) has the molecular formula C56H45F4N13O6S3 and a molecular weight of 1168.25 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 159026726
• Molecular Formula: C56H45F4N13O6S3
• Molecular Weight: 1168.25 g/mol
• Exact Mass: 1167.27
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COc1ccccc1CCNc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C32H27F2N7O3S.C24H18F2N6O3S2/c1-18-10-11-20(29(42)40-31-36-14-15-45-31)16-21(18)26-22-17-37-32(43)41(27-23(33)7-5-8-24(27)34)28(22)39-30(38-26)35-13-12-19-6-3-4-9-25(19)44-2;1-12-6-7-13(21(33)31-22-27-8-9-36-22)10-14(12)18-15-11-28-24(34)32(19-16(25)4-3-5-17(19)26)20(15)30-23(29-18)37(2)35/h3-11,14-16H,12-13,17H2,1-2H3,(H,37,43)(H,35,38,39)(H,36,40,42);3-10H,11H2,1-2H3,(H,28,34)(H,27,31,33)
• InChIKey: JUJGVFUDYMKLHZ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 238.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.25
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 159026726) is 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is COc1ccccc1CCNc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.

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

The InChIKey is JUJGVFUDYMKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N7O3S.C24H18F2N6O3S2/c1-18-10-11-20(29(42)40-31-36-14-15-45-31)16-21(18)26-22-17-37-32(43)41(27-23(33)7-5-8-24(27)34)28(22)39-30(38-26)35-13-12-19-6-3-4-9-25(19)44-2;1-12-6-7-13(21(33)31-22-27-8-9-36-22)10-14(12)18-15-11-28-24(34)32(19-16(25)4-3-5-17(19)26)20(15)30-23(29-18)37(2)35/h3-11,14-16H,12-13,17H2,1-2H3,(H,37,43)(H,35,38,39)(H,36,40,42);3-10H,11H2,1-2H3,(H,28,34)(H,27,31,33).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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 1168.25 g/mol, XLogP of 11.00, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-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-methylsulfinyl-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 159026726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).