N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

C30H27F4N7O2 — CID 59207994

About N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 59207994) has the molecular formula C30H27F4N7O2 and a molecular weight of 593.59 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• PubChem CID: 59207994
• Molecular Formula: C30H27F4N7O2
• Molecular Weight: 593.59 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H27F4N7O2/c1-16-7-8-17(28(42)37-20-13-18(31)12-19(32)14-20)11-21(16)25-22-15-36-30(43)41(26-23(33)5-4-6-24(26)34)27(22)39-29(38-25)35-9-10-40(2)3/h4-8,11-14H,9-10,15H2,1-3H3,(H,36,43)(H,37,42)(H,35,38,39)
• InChIKey: YXTUFGFYXDIFMY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The IUPAC name of N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 59207994) is N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

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

The canonical SMILES for N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The InChIKey is YXTUFGFYXDIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N7O2/c1-16-7-8-17(28(42)37-20-13-18(31)12-19(32)14-20)11-21(16)25-22-15-36-30(43)41(26-23(33)5-4-6-24(26)34)27(22)39-29(38-25)35-9-10-40(2)3/h4-8,11-14H,9-10,15H2,1-3H3,(H,36,43)(H,37,42)(H,35,38,39).

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

N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 593.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 59207994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).