1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

C129H134Cl10N22O24 — CID 158784486

About 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 158784486) has the molecular formula C129H134Cl10N22O24 and a molecular weight of 2731.15 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 158784486
• Molecular Formula: C129H134Cl10N22O24
• Molecular Weight: 2731.15 g/mol
• Exact Mass: 2724.68
• IUPAC Name: 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(OC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OCC3CC3)c2n1.C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC)c2n1
• InChI: InChI=1S/C28H30Cl2N4O5.C27H30Cl2N4O5.C26H27Cl2N3O5.C25H26Cl2N4O5.C23H21Cl2N7O4/c1-4-18(35)9-16-7-8-38-14-20(16)33-28-31-12-17-10-19(32-27(26(17)34-28)39-13-15-5-6-15)23-24(29)21(36-2)11-22(37-3)25(23)30;1-6-17(34)9-15-7-8-37-13-19(15)32-27-30-12-16-10-18(31-26(25(16)33-27)38-14(2)3)22-23(28)20(35-4)11-21(36-5)24(22)29;1-5-16(32)8-14-6-7-36-13-19(14)30-22-10-17-15(12-29-22)9-18(31-26(17)35-4)23-24(27)20(33-2)11-21(34-3)25(23)28;1-5-15(32)8-13-6-7-36-12-17(13)30-25-28-11-14-9-16(29-24(35-4)23(14)31-25)20-21(26)18(33-2)10-19(34-3)22(20)27;1-6-16(33)27-13-10-32(2)31-21(13)30-23-26-9-11-7-12(28-22(36-5)20(11)29-23)17-18(24)14(34-3)8-15(35-4)19(17)25/h4,10-12,15-16,20H,1,5-9,13-14H2,2-3H3,(H,31,33,34);6,10-12,14-15,19H,1,7-9,13H2,2-5H3,(H,30,32,33);5,9-12,14,19H,1,6-8,13H2,2-4H3,(H,29,30);5,9-11,13,17H,1,6-8,12H2,2-4H3,(H,28,30,31);6-10H,1H2,2-5H3,(H,27,33)(H,26,29,30,31)/t16-,20-;15-,19-;14-,19-;13-,17-;/m1111./s1
• InChIKey: IRMSDRIFDZSVSG-ZUCNXVLQSA-N
• XLogP: 26.74
• TPSA: 531.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2731.15
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (CID 158784486) is 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(OC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OCC3CC3)c2n1.C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(OC)c2n1.

What is the InChIKey of 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is IRMSDRIFDZSVSG-ZUCNXVLQSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5.C27H30Cl2N4O5.C26H27Cl2N3O5.C25H26Cl2N4O5.C23H21Cl2N7O4/c1-4-18(35)9-16-7-8-38-14-20(16)33-28-31-12-17-10-19(32-27(26(17)34-28)39-13-15-5-6-15)23-24(29)21(36-2)11-22(37-3)25(23)30;1-6-17(34)9-15-7-8-37-13-19(15)32-27-30-12-16-10-18(31-26(25(16)33-27)38-14(2)3)22-23(28)20(35-4)11-21(36-5)24(22)29;1-5-16(32)8-14-6-7-36-13-19(14)30-22-10-17-15(12-29-22)9-18(31-26(17)35-4)23-24(27)20(33-2)11-21(34-3)25(23)28;1-5-15(32)8-13-6-7-36-12-17(13)30-25-28-11-14-9-16(29-24(35-4)23(14)31-25)20-21(26)18(33-2)10-19(34-3)22(20)27;1-6-16(33)27-13-10-32(2)31-21(13)30-23-26-9-11-7-12(28-22(36-5)20(11)29-23)17-18(24)14(34-3)8-15(35-4)19(17)25/h4,10-12,15-16,20H,1,5-9,13-14H2,2-3H3,(H,31,33,34);6,10-12,14-15,19H,1,7-9,13H2,2-5H3,(H,30,32,33);5,9-12,14,19H,1,6-8,13H2,2-4H3,(H,29,30);5,9-11,13,17H,1,6-8,12H2,2-4H3,(H,28,30,31);6-10H,1H2,2-5H3,(H,27,33)(H,26,29,30,31)/t16-,20-;15-,19-;14-,19-;13-,17-;/m1111./s1.

What are the key properties of 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 2731.15 g/mol, XLogP of 26.74, 47 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[8-(cyclopropylmethoxy)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methoxy-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one;N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-yloxypyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 158784486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).