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

C81H90Cl6N26O12 — CID 157293234

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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 157293234) has the molecular formula C81H90Cl6N26O12 and a molecular weight of 1832.50 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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: 157293234
• Molecular Formula: C81H90Cl6N26O12
• Molecular Weight: 1832.50 g/mol
• Exact Mass: 1828.54
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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(C2CCN(C)CC2)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.C=CC(=O)Nc1cc(-c2nnnn2C)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C28H36Cl2N8O4.C27H30Cl2N8O4.C26H24Cl2N10O4/c1-6-22(39)32-18-14-37(17-7-9-35(2)10-8-17)15-19(18)33-27-31-12-16-13-38(28(40)36(3)26(16)34-27)25-23(29)20(41-4)11-21(42-5)24(25)30;1-4-21(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;1-6-19(39)30-16-9-13(24-33-34-35-37(24)3)7-8-15(16)31-25-29-11-14-12-38(26(40)36(2)23(14)32-25)22-20(27)17(41-4)10-18(42-5)21(22)28/h6,11-12,17-19H,1,7-10,13-15H2,2-5H3,(H,32,39)(H,31,33,34);4,9-12,17-18H,1,5-8,13-14H2,2-3H3,(H,31,35)(H,32,38)(H,30,33,34);6-11H,1,12H2,2-5H3,(H,30,39)(H,29,31,32)/t;17-,18+;/m.0./s1
• InChIKey: BBAWWIXIXHNPIY-JAZVSECRSA-N
• XLogP: 12.37
• TPSA: 405.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.50
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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 157293234) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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(C2CCN(C)CC2)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.C=CC(=O)Nc1cc(-c2nnnn2C)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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 BBAWWIXIXHNPIY-JAZVSECRSA-N. The full InChI is InChI=1S/C28H36Cl2N8O4.C27H30Cl2N8O4.C26H24Cl2N10O4/c1-6-22(39)32-18-14-37(17-7-9-35(2)10-8-17)15-19(18)33-27-31-12-16-13-38(28(40)36(3)26(16)34-27)25-23(29)20(41-4)11-21(42-5)24(25)30;1-4-21(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;1-6-19(39)30-16-9-13(24-33-34-35-37(24)3)7-8-15(16)31-25-29-11-14-12-38(26(40)36(2)23(14)32-25)22-20(27)17(41-4)10-18(42-5)21(22)28/h6,11-12,17-19H,1,7-10,13-15H2,2-5H3,(H,32,39)(H,31,33,34);4,9-12,17-18H,1,5-8,13-14H2,2-3H3,(H,31,35)(H,32,38)(H,30,33,34);6-11H,1,12H2,2-5H3,(H,30,39)(H,29,31,32)/t;17-,18+;/m.0./s1.

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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 1832.50 g/mol, XLogP of 12.37, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]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 157293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).