N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C94H108Cl6F2N26O18 — CID 158445053

About N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 158445053) has the molecular formula C94H108Cl6F2N26O18 and a molecular weight of 2140.78 g/mol. Its IUPAC name is N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 158445053
• Molecular Formula: C94H108Cl6F2N26O18
• Molecular Weight: 2140.78 g/mol
• Exact Mass: 2136.64
• IUPAC Name: N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(C(C)=O)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)N[C@H]1COCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C24H27Cl2N7O5.C24H28F2N6O4.C23H27Cl2N7O4.C23H26Cl2N6O5/c1-6-18(35)28-14-10-32(12(2)34)11-15(14)29-23-27-8-13-9-33(24(36)31(3)22(13)30-23)21-19(25)16(37-4)7-17(38-5)20(21)26;1-5-18(33)28-14-8-6-7-9-15(14)29-23-27-11-13-12-32(24(34)31(2)22(13)30-23)21-19(25)16(35-3)10-17(36-4)20(21)26;1-6-17(33)27-13-10-30(2)11-14(13)28-22-26-8-12-9-32(23(34)31(3)21(12)29-22)20-18(24)15(35-4)7-16(36-5)19(20)25;1-5-17(32)27-14-11-36-7-6-13(14)28-22-26-9-12-10-31(23(33)30(2)21(12)29-22)20-18(24)15(34-3)8-16(35-4)19(20)25/h6-8,14-15H,1,9-11H2,2-5H3,(H,28,35)(H,27,29,30);5,10-11,14-15H,1,6-9,12H2,2-4H3,(H,28,33)(H,27,29,30);6-8,13-14H,1,9-11H2,2-5H3,(H,27,33)(H,26,28,29);5,8-9,13-14H,1,6-7,10-11H2,2-4H3,(H,27,32)(H,26,28,29)/t;14-,15+;;13-,14+/m.0.1/s1
• InChIKey: HDHCOMAYZMOUJD-ULYDUILTSA-N
• XLogP: 12.09
• TPSA: 468.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.78
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 158445053) is N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CN(C(C)=O)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.C=CC(=O)N[C@H]1COCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is HDHCOMAYZMOUJD-ULYDUILTSA-N. The full InChI is InChI=1S/C24H27Cl2N7O5.C24H28F2N6O4.C23H27Cl2N7O4.C23H26Cl2N6O5/c1-6-18(35)28-14-10-32(12(2)34)11-15(14)29-23-27-8-13-9-33(24(36)31(3)22(13)30-23)21-19(25)16(37-4)7-17(38-5)20(21)26;1-5-18(33)28-14-8-6-7-9-15(14)29-23-27-11-13-12-32(24(34)31(2)22(13)30-23)21-19(25)16(35-3)10-17(36-4)20(21)26;1-6-17(33)27-13-10-30(2)11-14(13)28-22-26-8-12-9-32(23(34)31(3)21(12)29-22)20-18(24)15(35-4)7-16(36-5)19(20)25;1-5-17(32)27-14-11-36-7-6-13(14)28-22-26-9-12-10-31(23(33)30(2)21(12)29-22)20-18(24)15(34-3)8-16(35-4)19(20)25/h6-8,14-15H,1,9-11H2,2-5H3,(H,28,35)(H,27,29,30);5,10-11,14-15H,1,6-9,12H2,2-4H3,(H,28,33)(H,27,29,30);6-8,13-14H,1,9-11H2,2-5H3,(H,27,33)(H,26,28,29);5,8-9,13-14H,1,6-7,10-11H2,2-4H3,(H,27,32)(H,26,28,29)/t;14-,15+;;13-,14+/m.0.1/s1.

What are the key properties of N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 2140.78 g/mol, XLogP of 12.09, 28 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-acetyl-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide;N-[(3R,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 158445053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).