N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

C95H109Cl5FN27O20 — CID 159812810

About N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 159812810) has the molecular formula C95H109Cl5FN27O20 and a molecular weight of 2145.35 g/mol. Its IUPAC name is N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 159812810
• Molecular Formula: C95H109Cl5FN27O20
• Molecular Weight: 2145.35 g/mol
• Exact Mass: 2141.68
• IUPAC Name: N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2ccn(C)n2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
• InChI: InChI=1S/C26H29Cl2N9O4.C24H28Cl2N6O5.C23H28N6O6.C22H24ClFN6O5/c1-6-20(38)30-15-12-36(19-7-8-34(2)33-19)13-16(15)31-25-29-10-14-11-37(26(39)35(3)24(14)32-25)23-21(27)17(40-4)9-18(41-5)22(23)28;1-5-18(33)28-14-11-35-12-15(14)29-23-27-9-13-10-32(24(34)31(4)22(13)30-23)21-19(25)16(36-6-2)8-17(20(21)26)37-7-3;1-6-19(30)25-15-11-35-12-16(15)26-22-24-9-13-10-29(23(31)28(2)21(13)27-22)14-7-17(32-3)20(34-5)18(8-14)33-4;1-5-16(31)26-12-9-35-10-13(12)27-21-25-7-11-8-30(22(32)29(2)20(11)28-21)19-17(23)14(33-3)6-15(34-4)18(19)24/h6-10,15-16H,1,11-13H2,2-5H3,(H,30,38)(H,29,31,32);5,8-9,14-15H,1,6-7,10-12H2,2-4H3,(H,28,33)(H,27,29,30);6-9,15-16H,1,10-12H2,2-5H3,(H,25,30)(H,24,26,27);5-7,12-13H,1,8-10H2,2-4H3,(H,26,31)(H,25,27,28)
• InChIKey: NLGAPKFHJVCPBA-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 493.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.35
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	8
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-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 159812810) is N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccn(C)n2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OCC)cc(OCC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2.

What is the InChIKey of N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is NLGAPKFHJVCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N9O4.C24H28Cl2N6O5.C23H28N6O6.C22H24ClFN6O5/c1-6-20(38)30-15-12-36(19-7-8-34(2)33-19)13-16(15)31-25-29-10-14-11-37(26(39)35(3)24(14)32-25)23-21(27)17(40-4)9-18(41-5)22(23)28;1-5-18(33)28-14-11-35-12-15(14)29-23-27-9-13-10-32(24(34)31(4)22(13)30-23)21-19(25)16(36-6-2)8-17(20(21)26)37-7-3;1-6-19(30)25-15-11-35-12-16(15)26-22-24-9-13-10-29(23(31)28(2)21(13)27-22)14-7-17(32-3)20(34-5)18(8-14)33-4;1-5-16(31)26-12-9-35-10-13(12)27-21-25-7-11-8-30(22(32)29(2)20(11)28-21)19-17(23)14(33-3)6-15(34-4)18(19)24/h6-10,15-16H,1,11-13H2,2-5H3,(H,30,38)(H,29,31,32);5,8-9,14-15H,1,6-7,10-12H2,2-4H3,(H,28,33)(H,27,29,30);6-9,15-16H,1,10-12H2,2-5H3,(H,25,30)(H,24,26,27);5-7,12-13H,1,8-10H2,2-4H3,(H,26,31)(H,25,27,28).

What are the key properties of N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 2145.35 g/mol, XLogP of 10.63, 32 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-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-diethoxyphenyl)-1-methyl-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]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide;N-[4-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 159812810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).