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

C34H45F2N7O2 — CID 24785471

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

3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 24785471) has the molecular formula C34H45F2N7O2 and a molecular weight of 621.78 g/mol. Its IUPAC name is 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 24785471
• Molecular Formula: C34H45F2N7O2
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.36
• IUPAC Name: 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: CCCCN(CCCC)CCCNc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
• InChI: InChI=1S/C34H45F2N7O2/c1-6-8-17-42(18-9-7-2)19-11-16-37-33-40-29(25-20-24(15-14-23(25)5)32(44)39-22(3)4)26-21-38-34(45)43(31(26)41-33)30-27(35)12-10-13-28(30)36/h10,12-15,20,22H,6-9,11,16-19,21H2,1-5H3,(H,38,45)(H,39,44)(H,37,40,41)
• InChIKey: CFKNXCUEKDTSBM-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.93
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-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 24785471) is 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is CCCCN(CCCC)CCCNc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.

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

The InChIKey is CFKNXCUEKDTSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N7O2/c1-6-8-17-42(18-9-7-2)19-11-16-37-33-40-29(25-20-24(15-14-23(25)5)32(44)39-22(3)4)26-21-38-34(45)43(31(26)41-33)30-27(35)12-10-13-28(30)36/h10,12-15,20,22H,6-9,11,16-19,21H2,1-5H3,(H,38,45)(H,39,44)(H,37,40,41).

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

3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 621.78 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 24785471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).