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

C29H35F2N7O2 — CID 59208097

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

3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 59208097) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• PubChem CID: 59208097
• Molecular Formula: C29H35F2N7O2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.28
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(C)c(-c2nc(NCCCNC(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C29H35F2N7O2/c1-5-12-33-27(39)19-11-10-18(4)20(15-19)24-21-16-35-29(40)38(25-22(30)8-6-9-23(25)31)26(21)37-28(36-24)34-14-7-13-32-17(2)3/h6,8-11,15,17,32H,5,7,12-14,16H2,1-4H3,(H,33,39)(H,35,40)(H,34,36,37)
• InChIKey: FJOJICQZGJBNAG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
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-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 59208097) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

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

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

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

The InChIKey is FJOJICQZGJBNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-5-12-33-27(39)19-11-10-18(4)20(15-19)24-21-16-35-29(40)38(25-22(30)8-6-9-23(25)31)26(21)37-28(36-24)34-14-7-13-32-17(2)3/h6,8-11,15,17,32H,5,7,12-14,16H2,1-4H3,(H,33,39)(H,35,40)(H,34,36,37).

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

3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 551.64 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 59208097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).