4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide

C₁₁₇H₁₂₀Cl₆N₃₂O₁₈ — CID 157326664

About 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide

4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide (PubChem CID 157326664) has the molecular formula C₁₁₇H₁₂₀Cl₆N₃₂O₁₈ and a molecular weight of 2475.17 g/mol. Its IUPAC name is 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide
• PubChem CID: 157326664
• Molecular Formula: C₁₁₇H₁₂₀Cl₆N₃₂O₁₈
• Molecular Weight: 2475.17 g/mol
• Exact Mass: 2470.76
• IUPAC Name: 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cn[nH]c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C31H34Cl2N8O5.C31H36N8O5.C28H26Cl2N8O4.C27H24Cl2N8O4/c1-6-24(42)36-21-13-17(29(43)35-19-9-11-39(2)12-10-19)7-8-20(21)37-30-34-15-18-16-41(31(44)40(3)28(18)38-30)27-25(32)22(45-4)14-23(46-5)26(27)33;1-6-27(40)34-26-13-19(29(41)33-21-9-11-37(2)12-10-21)7-8-25(26)35-30-32-17-20-18-39(31(42)38(3)28(20)36-30)22-14-23(43-4)16-24(15-22)44-5;1-5-22(39)33-18-8-6-7-9-19(18)34-27-31-12-17-15-37(25-23(29)20(41-3)10-21(42-4)24(25)30)28(40)38(26(17)35-27)14-16-11-32-36(2)13-16;1-4-21(38)33-17-7-5-6-8-18(17)34-26-30-12-16-14-36(24-22(28)19(40-2)9-20(41-3)23(24)29)27(39)37(25(16)35-26)13-15-10-31-32-11-15/h6-8,13-15,19H,1,9-12,16H2,2-5H3,(H,35,43)(H,36,42)(H,34,37,38);6-8,13-17,21H,1,9-12,18H2,2-5H3,(H,33,41)(H,34,40)(H,32,35,36);5-13H,1,14-15H2,2-4H3,(H,33,39)(H,31,34,35);4-12H,1,13-14H2,2-3H3,(H,31,32)(H,33,38)(H,30,34,35)
• InChIKey: BEUOVJPMGQSPJG-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 546.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2475.17
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide?

The IUPAC name of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide (CID 157326664) is 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide.

What is the SMILES notation for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide?

The canonical SMILES for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cn[nH]c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide?

The InChIKey is BEUOVJPMGQSPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N8O5.C31H36N8O5.C28H26Cl2N8O4.C27H24Cl2N8O4/c1-6-24(42)36-21-13-17(29(43)35-19-9-11-39(2)12-10-19)7-8-20(21)37-30-34-15-18-16-41(31(44)40(3)28(18)38-30)27-25(32)22(45-4)14-23(46-5)26(27)33;1-6-27(40)34-26-13-19(29(41)33-21-9-11-37(2)12-10-21)7-8-25(26)35-30-32-17-20-18-39(31(42)38(3)28(20)36-30)22-14-23(43-4)16-24(15-22)44-5;1-5-22(39)33-18-8-6-7-9-19(18)34-27-31-12-17-15-37(25-23(29)20(41-3)10-21(42-4)24(25)30)28(40)38(26(17)35-27)14-16-11-32-36(2)13-16;1-4-21(38)33-17-7-5-6-8-18(17)34-26-30-12-16-14-36(24-22(28)19(40-2)9-20(41-3)23(24)29)27(39)37(25(16)35-26)13-15-10-31-32-11-15/h6-8,13-15,19H,1,9-12,16H2,2-5H3,(H,35,43)(H,36,42)(H,34,37,38);6-8,13-17,21H,1,9-12,18H2,2-5H3,(H,33,41)(H,34,40)(H,32,35,36);5-13H,1,14-15H2,2-4H3,(H,33,39)(H,31,34,35);4-12H,1,13-14H2,2-3H3,(H,31,32)(H,33,38)(H,30,34,35).

What are the key properties of 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide?

4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide has a molecular weight of 2475.17 g/mol, XLogP of 19.92, 36 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;4-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 157326664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157326664 — identifiers, structure, computed properties (public domain)

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