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

C32H27F2N7O3S — CID 59208133

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-[2-(2-methoxyphenyl)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59208133) has the molecular formula C32H27F2N7O3S and a molecular weight of 627.68 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.

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
• PubChem CID: 59208133
• Molecular Formula: C32H27F2N7O3S
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.19
• 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
• SMILES: COc1ccccc1CCNc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
• InChI: InChI=1S/C32H27F2N7O3S/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/h3-11,14-16H,12-13,17H2,1-2H3,(H,37,43)(H,35,38,39)(H,36,40,42)
• InChIKey: ZWFGSWQLMRJJQM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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?

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 (CID 59208133) 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.

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?

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 is COc1ccccc1CCNc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.

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?

The InChIKey is ZWFGSWQLMRJJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N7O3S/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/h3-11,14-16H,12-13,17H2,1-2H3,(H,37,43)(H,35,38,39)(H,36,40,42).

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-[2-(2-methoxyphenyl)ethylamino]-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 627.68 g/mol, XLogP of 6.46, 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-[2-(2-methoxyphenyl)ethylamino]-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 59208133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).