1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C66H71F3N14O7 — CID 162609221

About 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162609221) has the molecular formula C66H71F3N14O7 and a molecular weight of 1229.38 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162609221
• Molecular Formula: C66H71F3N14O7
• Molecular Weight: 1229.38 g/mol
• Exact Mass: 1228.56
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3CC3CC(n5cc(Nc6ncc7c(n6)N(c6ccc(OC)cc6OC)C(=O)N(c6c(C)cccc6C)C7)cn5)CCO3)C4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C66H71F3N14O7/c1-9-77-23-25-78(26-24-77)36-44-16-17-47(29-53(44)66(67,68)69)73-62-70-34-46-38-80(65(85)83(61(46)75-62)55-21-19-51(87-6)32-57(55)89-8)59-42(4)14-11-15-43(59)28-52-30-49(22-27-90-52)81-39-48(35-72-81)74-63-71-33-45-37-79(58-40(2)12-10-13-41(58)3)64(84)82(60(45)76-63)54-20-18-50(86-5)31-56(54)88-7/h10-21,29,31-35,39,49,52H,9,22-28,30,36-38H2,1-8H3,(H,70,73,75)(H,71,74,76)
• InChIKey: RWBOVRYMFKBKBJ-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 193.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.38
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162609221) is 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3CC3CC(n5cc(Nc6ncc7c(n6)N(c6ccc(OC)cc6OC)C(=O)N(c6c(C)cccc6C)C7)cn5)CCO3)C4)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is RWBOVRYMFKBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71F3N14O7/c1-9-77-23-25-78(26-24-77)36-44-16-17-47(29-53(44)66(67,68)69)73-62-70-34-46-38-80(65(85)83(61(46)75-62)55-21-19-51(87-6)32-57(55)89-8)59-42(4)14-11-15-43(59)28-52-30-49(22-27-90-52)81-39-48(35-72-81)74-63-71-33-45-37-79(58-40(2)12-10-13-41(58)3)64(84)82(60(45)76-63)54-20-18-50(86-5)31-56(54)88-7/h10-21,29,31-35,39,49,52H,9,22-28,30,36-38H2,1-8H3,(H,70,73,75)(H,71,74,76).

What are the key properties of 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1229.38 g/mol, XLogP of 12.59, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162609221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).