N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C78H82Cl2F5N19O12 — CID 158298362

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 158298362) has the molecular formula C78H82Cl2F5N19O12 and a molecular weight of 1643.53 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 158298362
• Molecular Formula: C78H82Cl2F5N19O12
• Molecular Weight: 1643.53 g/mol
• Exact Mass: 1641.57
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1ccn(C)c(=O)c1)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(c1cc(OC)cc(C(F)(F)F)c1)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C30H33Cl2N7O5.C24H27F3N6O3.C24H22F2N6O4/c1-5-23(40)34-19-8-6-7-9-20(19)35-29-33-14-18-16-38(27-25(31)21(43-3)13-22(44-4)26(27)32)30(42)39(28(18)36-29)15-17-10-11-37(2)24(41)12-17;1-4-20(34)29-18-7-5-6-8-19(18)30-22-28-12-14-13-33(23(35)32(2)21(14)31-22)16-9-15(24(25,26)27)10-17(11-16)36-3;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/h5,10-14,19-20H,1,6-9,15-16H2,2-4H3,(H,34,40)(H,33,35,36);4,9-12,18-19H,1,5-8,13H2,2-3H3,(H,29,34)(H,28,30,31);5-11H,1,12H2,2-4H3,(H,28,33)(H,27,29,30)/t;18-,19+;/m.0./s1
• InChIKey: GMEPVZATTZBTCB-NABBBLLYSA-N
• XLogP: 12.99
• TPSA: 339.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.53
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 158298362) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1ccn(C)c(=O)c1)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(c1cc(OC)cc(C(F)(F)F)c1)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.

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

The InChIKey is GMEPVZATTZBTCB-NABBBLLYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O5.C24H27F3N6O3.C24H22F2N6O4/c1-5-23(40)34-19-8-6-7-9-20(19)35-29-33-14-18-16-38(27-25(31)21(43-3)13-22(44-4)26(27)32)30(42)39(28(18)36-29)15-17-10-11-37(2)24(41)12-17;1-4-20(34)29-18-7-5-6-8-19(18)30-22-28-12-14-13-33(23(35)32(2)21(14)31-22)16-9-15(24(25,26)27)10-17(11-16)36-3;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/h5,10-14,19-20H,1,6-9,15-16H2,2-4H3,(H,34,40)(H,33,35,36);4,9-12,18-19H,1,5-8,13H2,2-3H3,(H,29,34)(H,28,30,31);5-11H,1,12H2,2-4H3,(H,28,33)(H,27,29,30)/t;18-,19+;/m.0./s1.

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 1643.53 g/mol, XLogP of 12.99, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[(1S,2R)-2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 158298362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).