N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C102H118Cl8N30O21 — CID 158021716

About N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 158021716) has the molecular formula C102H118Cl8N30O21 and a molecular weight of 2383.88 g/mol. Its IUPAC name is N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 158021716
• Molecular Formula: C102H118Cl8N30O21
• Molecular Weight: 2383.88 g/mol
• Exact Mass: 2378.66
• IUPAC Name: N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(C(=O)CN)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C(=O)CO)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C(=O)OC(C)(C)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(Cc1ccn[nH]1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C27H30Cl2N8O4.C27H33Cl2N7O6.C24H28Cl2N8O5.C24H27Cl2N7O6/c1-4-21(38)32-17-7-5-6-8-18(17)33-26-30-12-15-13-36(24-22(28)19(40-2)11-20(41-3)23(24)29)27(39)37(25(15)34-26)14-16-9-10-31-35-16;1-8-19(37)31-15-12-35(26(39)42-27(2,3)4)13-16(15)32-24-30-10-14-11-36(25(38)34(5)23(14)33-24)22-20(28)17(40-6)9-18(41-7)21(22)29;1-5-17(35)29-13-10-33(18(36)7-27)11-14(13)30-23-28-8-12-9-34(24(37)32(2)22(12)31-23)21-19(25)15(38-3)6-16(39-4)20(21)26;1-5-17(35)28-13-9-32(18(36)11-34)10-14(13)29-23-27-7-12-8-33(24(37)31(2)22(12)30-23)21-19(25)15(38-3)6-16(39-4)20(21)26/h4,9-12,17-18H,1,5-8,13-14H2,2-3H3,(H,31,35)(H,32,38)(H,30,33,34);8-10,15-16H,1,11-13H2,2-7H3,(H,31,37)(H,30,32,33);5-6,8,13-14H,1,7,9-11,27H2,2-4H3,(H,29,35)(H,28,30,31);5-7,13-14,34H,1,8-11H2,2-4H3,(H,28,35)(H,27,29,30)/t17-,18+;;;/m0.../s1
• InChIKey: FGDHKBNJNVPBIA-YUSCPYEQSA-N
• XLogP: 12.07
• TPSA: 580.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.88
LogP ≤ 5	12.07
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 N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 158021716) is N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)CN)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C(=O)CO)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CN(C(=O)OC(C)(C)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(Cc1ccn[nH]1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is FGDHKBNJNVPBIA-YUSCPYEQSA-N. The full InChI is InChI=1S/C27H30Cl2N8O4.C27H33Cl2N7O6.C24H28Cl2N8O5.C24H27Cl2N7O6/c1-4-21(38)32-17-7-5-6-8-18(17)33-26-30-12-15-13-36(24-22(28)19(40-2)11-20(41-3)23(24)29)27(39)37(25(15)34-26)14-16-9-10-31-35-16;1-8-19(37)31-15-12-35(26(39)42-27(2,3)4)13-16(15)32-24-30-10-14-11-36(25(38)34(5)23(14)33-24)22-20(28)17(40-6)9-18(41-7)21(22)29;1-5-17(35)29-13-10-33(18(36)7-27)11-14(13)30-23-28-8-12-9-34(24(37)32(2)22(12)31-23)21-19(25)15(38-3)6-16(39-4)20(21)26;1-5-17(35)28-13-9-32(18(36)11-34)10-14(13)29-23-27-7-12-8-33(24(37)31(2)22(12)30-23)21-19(25)15(38-3)6-16(39-4)20(21)26/h4,9-12,17-18H,1,5-8,13-14H2,2-3H3,(H,31,35)(H,32,38)(H,30,33,34);8-10,15-16H,1,11-13H2,2-7H3,(H,31,37)(H,30,32,33);5-6,8,13-14H,1,7,9-11,27H2,2-4H3,(H,29,35)(H,28,30,31);5-7,13-14,34H,1,8-11H2,2-4H3,(H,28,35)(H,27,29,30)/t17-,18+;;;/m0.../s1.

What are the key properties of N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 2383.88 g/mol, XLogP of 12.07, 32 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-aminoacetyl)-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;tert-butyl 3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(2-hydroxyacetyl)pyrrolidin-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 158021716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).