3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

C30H37F2N7O2 — CID 11949926

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 11949926) has the molecular formula C30H37F2N7O2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• PubChem CID: 11949926
• Molecular Formula: C30H37F2N7O2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.30
• IUPAC Name: 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C30H37F2N7O2/c1-5-14-33-28(40)20-13-12-19(4)21(17-20)25-22-18-35-30(41)39(26-23(31)10-8-11-24(26)32)27(22)37-29(36-25)34-15-9-16-38(6-2)7-3/h8,10-13,17H,5-7,9,14-16,18H2,1-4H3,(H,33,40)(H,35,41)(H,34,36,37)
• InChIKey: VVYXXXCONIHVKR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 11949926) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

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

The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.

What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

The InChIKey is VVYXXXCONIHVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O2/c1-5-14-33-28(40)20-13-12-19(4)21(17-20)25-22-18-35-30(41)39(26-23(31)10-8-11-24(26)32)27(22)37-29(36-25)34-15-9-16-38(6-2)7-3/h8,10-13,17H,5-7,9,14-16,18H2,1-4H3,(H,33,40)(H,35,41)(H,34,36,37).

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

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 565.67 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 11949926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).