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

C29H28F2N8O2 — CID 59208016

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

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide (PubChem CID 59208016) has the molecular formula C29H28F2N8O2 and a molecular weight of 558.59 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide
• PubChem CID: 59208016
• Molecular Formula: C29H28F2N8O2
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccncc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C29H28F2N8O2/c1-17-7-8-18(27(40)35-19-9-11-32-12-10-19)15-20(17)24-21-16-34-29(41)39(25-22(30)5-4-6-23(25)31)26(21)37-28(36-24)33-13-14-38(2)3/h4-12,15H,13-14,16H2,1-3H3,(H,34,41)(H,32,35,40)(H,33,36,37)
• InChIKey: RBWMVBUORQKLIK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide (CID 59208016) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide.

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

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide is Cc1ccc(C(=O)Nc2ccncc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

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

The InChIKey is RBWMVBUORQKLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O2/c1-17-7-8-18(27(40)35-19-9-11-32-12-10-19)15-20(17)24-21-16-34-29(41)39(25-22(30)5-4-6-23(25)31)26(21)37-28(36-24)33-13-14-38(2)3/h4-12,15H,13-14,16H2,1-3H3,(H,34,41)(H,32,35,40)(H,33,36,37).

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

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide has a molecular weight of 558.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 59208016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).