N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C87H81Cl4N19O12S2 — CID 160901246

About N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 160901246) has the molecular formula C87H81Cl4N19O12S2 and a molecular weight of 1790.67 g/mol. Its IUPAC name is N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 160901246
• Molecular Formula: C87H81Cl4N19O12S2
• Molecular Weight: 1790.67 g/mol
• Exact Mass: 1787.45
• IUPAC Name: N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: C=CC(=O)C[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Cc1ccccc1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cccc(C#N)c1)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C31H27N7O4.C28H30Cl2N6O4S.C28H24Cl2N6O4S/c1-4-28(39)34-26-10-5-6-11-27(26)35-30-33-17-22-19-37(23-13-24(41-2)15-25(14-23)42-3)31(40)38(29(22)36-30)18-21-9-7-8-20(12-21)16-32;2*1-4-18(37)11-16-7-5-6-8-19(16)33-27-32-13-17-14-35(25-23(29)20(39-2)12-21(40-3)24(25)30)28(38)36(26(17)34-27)15-22-31-9-10-41-22/h4-15,17H,1,18-19H2,2-3H3,(H,34,39)(H,33,35,36);4,9-10,12-13,16,19H,1,5-8,11,14-15H2,2-3H3,(H,32,33,34);4-10,12-13H,1,11,14-15H2,2-3H3,(H,32,33,34)/t;16-,19-;/m.1./s1
• InChIKey: SPNNLIUHRXMAGO-ZQROKNIESA-N
• XLogP: 18.35
• TPSA: 352.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.67
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 160901246) is N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)C[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Cc1ccccc1Nc1ncc2c(n1)N(Cc1nccs1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cccc(C#N)c1)C(=O)N(c1cc(OC)cc(OC)c1)C2.

What is the InChIKey of N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is SPNNLIUHRXMAGO-ZQROKNIESA-N. The full InChI is InChI=1S/C31H27N7O4.C28H30Cl2N6O4S.C28H24Cl2N6O4S/c1-4-28(39)34-26-10-5-6-11-27(26)35-30-33-17-22-19-37(23-13-24(41-2)15-25(14-23)42-3)31(40)38(29(22)36-30)18-21-9-7-8-20(12-21)16-32;2*1-4-18(37)11-16-7-5-6-8-19(16)33-27-32-13-17-14-35(25-23(29)20(39-2)12-21(40-3)24(25)30)28(38)36(26(17)34-27)15-22-31-9-10-41-22/h4-15,17H,1,18-19H2,2-3H3,(H,34,39)(H,33,35,36);4,9-10,12-13,16,19H,1,5-8,11,14-15H2,2-3H3,(H,32,33,34);4-10,12-13H,1,11,14-15H2,2-3H3,(H,32,33,34)/t;16-,19-;/m.1./s1.

What are the key properties of N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1790.67 g/mol, XLogP of 18.35, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 160901246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).