1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

C117H138Cl8N24O16 — CID 160934937

About 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 160934937) has the molecular formula C117H138Cl8N24O16 and a molecular weight of 2420.17 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 160934937
• Molecular Formula: C117H138Cl8N24O16
• Molecular Weight: 2420.17 g/mol
• Exact Mass: 2414.82
• IUPAC Name: 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[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]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCCN(C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCN(C)CC3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CN(C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CN(C)C3)c2n1
• InChI: InChI=1S/2C30H36Cl2N6O4.C29H34Cl2N6O4.C28H32Cl2N6O4/c1-5-20(39)12-17-8-11-42-16-22(17)36-30-33-15-18-13-21(25-26(31)23(40-3)14-24(41-4)27(25)32)35-29(28(18)37-30)34-19-6-9-38(2)10-7-19;1-5-20(39)11-17-8-10-42-16-22(17)36-30-33-14-18-12-21(25-26(31)23(40-3)13-24(41-4)27(25)32)35-29(28(18)37-30)34-19-7-6-9-38(2)15-19;1-5-19(38)8-17-6-7-41-15-21(17)35-29-33-12-18-9-20(24-25(30)22(39-3)10-23(40-4)26(24)31)34-28(27(18)36-29)32-11-16-13-37(2)14-16;1-5-18(37)8-15-6-7-40-14-20(15)34-28-31-11-16-9-19(23-24(29)21(38-3)10-22(39-4)25(23)30)33-27(26(16)35-28)32-17-12-36(2)13-17/h5,13-15,17,19,22H,1,6-12,16H2,2-4H3,(H,34,35)(H,33,36,37);5,12-14,17,19,22H,1,6-11,15-16H2,2-4H3,(H,34,35)(H,33,36,37);5,9-10,12,16-17,21H,1,6-8,11,13-15H2,2-4H3,(H,32,34)(H,33,35,36);5,9-11,15,17,20H,1,6-8,12-14H2,2-4H3,(H,32,33)(H,31,34,35)/t17-,22-;17-,19?,22-;17-,21-;15-,20-/m1111/s1
• InChIKey: STTGZZGIIWIQBB-INTMAJCHSA-N
• XLogP: 20.62
• TPSA: 442.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.17
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (CID 160934937) is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[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]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCCN(C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCN(C)CC3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CN(C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CN(C)C3)c2n1.

What is the InChIKey of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is STTGZZGIIWIQBB-INTMAJCHSA-N. The full InChI is InChI=1S/2C30H36Cl2N6O4.C29H34Cl2N6O4.C28H32Cl2N6O4/c1-5-20(39)12-17-8-11-42-16-22(17)36-30-33-15-18-13-21(25-26(31)23(40-3)14-24(41-4)27(25)32)35-29(28(18)37-30)34-19-6-9-38(2)10-7-19;1-5-20(39)11-17-8-10-42-16-22(17)36-30-33-14-18-12-21(25-26(31)23(40-3)13-24(41-4)27(25)32)35-29(28(18)37-30)34-19-7-6-9-38(2)15-19;1-5-19(38)8-17-6-7-41-15-21(17)35-29-33-12-18-9-20(24-25(30)22(39-3)10-23(40-4)26(24)31)34-28(27(18)36-29)32-11-16-13-37(2)14-16;1-5-18(37)8-15-6-7-40-14-20(15)34-28-31-11-16-9-19(23-24(29)21(38-3)10-22(39-4)25(23)30)33-27(26(16)35-28)32-17-12-36(2)13-17/h5,13-15,17,19,22H,1,6-12,16H2,2-4H3,(H,34,35)(H,33,36,37);5,12-14,17,19,22H,1,6-11,15-16H2,2-4H3,(H,34,35)(H,33,36,37);5,9-10,12,16-17,21H,1,6-8,11,13-15H2,2-4H3,(H,32,34)(H,33,35,36);5,9-11,15,17,20H,1,6-8,12-14H2,2-4H3,(H,32,33)(H,31,34,35)/t17-,22-;17-,19?,22-;17-,21-;15-,20-/m1111/s1.

What are the key properties of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 2420.17 g/mol, XLogP of 20.62, 41 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[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-[(1-methylazetidin-3-yl)methylamino]pyrido[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-[(1-methylpiperidin-3-yl)amino]pyrido[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-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 160934937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).