N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C122H142Cl8N32O24 — CID 159069752

IUPACN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N(C)C1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)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(Cl)c(OCC)cc(OCC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C26H32Cl2N6O4.C25H26Cl2N8O5.C25H32N6O5.2C23H26Cl2N6O5/c1-5-20(35)30-16-10-8-9-11-17(16)31-25-29-13-15-14-34(26(36)33(4)24(15)32-25)23-21(27)18(37-6-2)12-19(22(23)28)38-7-3;1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14;1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4;1-6-17(32)29(2)14-11-36-10-13(14)27-22-26-8-12-9-31(23(33)30(3)21(12)28-22)20-18(24)15(34-4)7-16(35-5)19(20)25;1-5-17(32)27-13-10-36-11-14(13)28-22-26-8-12-9-31(23(33)30(6-2)21(12)29-22)20-18(24)15(34-3)7-16(35-4)19(20)25/h5,12-13,16-17H,1,6-11,14H2,2-4H3,(H,30,35)(H,29,31,32);4-8,15-16H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32);6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29);6-8,13-14H,1,9-11H2,2-5H3,(H,26,27,28);5,7-8,13-14H,1,6,9-11H2,2-4H3,(H,27,32)(H,26,28,29)/t16-,17+;;17-,18+;;/m0.0../s1
InChIKeyJZMLYCOIDSIVNC-ARZHMXGGSA-N
MW2724.30 g/mol
LogP17.89
Rot. Bonds41

About N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 159069752) has the molecular formula C122H142Cl8N32O24 and a molecular weight of 2724.30 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID159069752
Molecular FormulaC122H142Cl8N32O24
Molecular Weight2724.30 g/mol
Exact Mass2718.84
IUPAC NameN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N(C)C1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)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(Cl)c(OCC)cc(OCC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C26H32Cl2N6O4.C25H26Cl2N8O5.C25H32N6O5.2C23H26Cl2N6O5/c1-5-20(35)30-16-10-8-9-11-17(16)31-25-29-13-15-14-34(26(36)33(4)24(15)32-25)23-21(27)18(37-6-2)12-19(22(23)28)38-7-3;1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14;1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4;1-6-17(32)29(2)14-11-36-10-13(14)27-22-26-8-12-9-31(23(33)30(3)21(12)28-22)20-18(24)15(34-4)7-16(35-5)19(20)25;1-5-17(32)27-13-10-36-11-14(13)28-22-26-8-12-9-31(23(33)30(6-2)21(12)29-22)20-18(24)15(34-3)7-16(35-4)19(20)25/h5,12-13,16-17H,1,6-11,14H2,2-4H3,(H,30,35)(H,29,31,32);4-8,15-16H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32);6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29);6-8,13-14H,1,9-11H2,2-5H3,(H,26,27,28);5,7-8,13-14H,1,6,9-11H2,2-4H3,(H,27,32)(H,26,28,29)/t16-,17+;;17-,18+;;/m0.0../s1
InChIKeyJZMLYCOIDSIVNC-ARZHMXGGSA-N
XLogP17.89
TPSA601.41 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002724.30
LogP ≤ 517.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 159069752) is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N(C)C1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(CC)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)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(Cl)c(OCC)cc(OCC)c1Cl)C2.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is JZMLYCOIDSIVNC-ARZHMXGGSA-N. The full InChI is InChI=1S/C26H32Cl2N6O4.C25H26Cl2N8O5.C25H32N6O5.2C23H26Cl2N6O5/c1-5-20(35)30-16-10-8-9-11-17(16)31-25-29-13-15-14-34(26(36)33(4)24(15)32-25)23-21(27)18(37-6-2)12-19(22(23)28)38-7-3;1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14;1-6-21(32)27-17-9-7-8-10-18(17)28-24-26-13-15-14-31(25(33)30(2)23(15)29-24)16-11-19(34-3)22(36-5)20(12-16)35-4;1-6-17(32)29(2)14-11-36-10-13(14)27-22-26-8-12-9-31(23(33)30(3)21(12)28-22)20-18(24)15(34-4)7-16(35-5)19(20)25;1-5-17(32)27-13-10-36-11-14(13)28-22-26-8-12-9-31(23(33)30(6-2)21(12)29-22)20-18(24)15(34-3)7-16(35-4)19(20)25/h5,12-13,16-17H,1,6-11,14H2,2-4H3,(H,30,35)(H,29,31,32);4-8,15-16H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32);6,11-13,17-18H,1,7-10,14H2,2-5H3,(H,27,32)(H,26,28,29);6-8,13-14H,1,9-11H2,2-5H3,(H,26,27,28);5,7-8,13-14H,1,6,9-11H2,2-4H3,(H,27,32)(H,26,28,29)/t16-,17+;;17-,18+;;/m0.0../s1.
What are the key properties of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 2724.30 g/mol, XLogP of 17.89, 41 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-diethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-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]oxolan-3-yl]-N-methylprop-2-enamide;N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide;N-[(1S,2R)-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 159069752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).