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

C30H27F2N9O2 — CID 58730599

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

N-(5-cyano-2-pyridinyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 58730599) has the molecular formula C30H27F2N9O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is N-(5-cyano-2-pyridinyl)-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-(5-cyano-2-pyridinyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• PubChem CID: 58730599
• Molecular Formula: C30H27F2N9O2
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-(5-cyano-2-pyridinyl)-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)Nc2ccc(C#N)cn2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H27F2N9O2/c1-17-7-9-19(28(42)37-24-10-8-18(14-33)15-35-24)13-20(17)25-21-16-36-30(43)41(26-22(31)5-4-6-23(26)32)27(21)39-29(38-25)34-11-12-40(2)3/h4-10,13,15H,11-12,16H2,1-3H3,(H,36,43)(H,34,38,39)(H,35,37,42)
• InChIKey: GECJLJNMNOCDRK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 139.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-pyridinyl)-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-(5-cyano-2-pyridinyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 58730599) is N-(5-cyano-2-pyridinyl)-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-(5-cyano-2-pyridinyl)-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-(5-cyano-2-pyridinyl)-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)Nc2ccc(C#N)cn2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-(5-cyano-2-pyridinyl)-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 GECJLJNMNOCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O2/c1-17-7-9-19(28(42)37-24-10-8-18(14-33)15-35-24)13-20(17)25-21-16-36-30(43)41(26-22(31)5-4-6-23(26)32)27(21)39-29(38-25)34-11-12-40(2)3/h4-10,13,15H,11-12,16H2,1-3H3,(H,36,43)(H,34,38,39)(H,35,37,42).

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

N-(5-cyano-2-pyridinyl)-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 583.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-2-pyridinyl)-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 58730599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).