1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

C113H124Cl8N20O19 — CID 160732616

About 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 160732616) has the molecular formula C113H124Cl8N20O19 and a molecular weight of 2349.98 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 160732616
• Molecular Formula: C113H124Cl8N20O19
• Molecular Weight: 2349.98 g/mol
• Exact Mass: 2344.69
• IUPAC Name: 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)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(N3CC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC4CC3CO4)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC3)c2n1
• InChI: InChI=1S/C29H31Cl2N5O5.C29H33Cl2N5O5.C28H31Cl2N5O5.C27H29Cl2N5O4/c1-4-18(37)7-15-5-6-40-14-21(15)34-29-32-11-16-8-20(24-25(30)22(38-2)10-23(39-3)26(24)31)33-28(27(16)35-29)36-12-19-9-17(36)13-41-19;1-5-18(37)10-16-6-9-41-14-20(16)34-28-32-13-17-11-19(23-24(30)21(39-3)12-22(40-4)25(23)31)33-27(26(17)35-28)36-8-7-29(2,38)15-36;1-5-17(36)8-15-6-7-40-12-19(15)33-27-31-11-16-9-18(22-23(29)20(38-3)10-21(39-4)24(22)30)32-26(25(16)34-27)35-13-28(2,37)14-35;1-4-17(35)10-15-6-9-38-14-19(15)32-27-30-13-16-11-18(31-26(25(16)33-27)34-7-5-8-34)22-23(28)20(36-2)12-21(37-3)24(22)29/h4,8,10-11,15,17,19,21H,1,5-7,9,12-14H2,2-3H3,(H,32,34,35);5,11-13,16,20,38H,1,6-10,14-15H2,2-4H3,(H,32,34,35);5,9-11,15,19,37H,1,6-8,12-14H2,2-4H3,(H,31,33,34);4,11-13,15,19H,1,5-10,14H2,2-3H3,(H,30,32,33)/t15-,17?,19?,21-;16-,20-,29?;2*15-,19-/m1111/s1
• InChIKey: RUNURJMDNFPBGL-RWTKSFBFSA-N
• XLogP: 19.63
• TPSA: 444.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2349.98
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

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-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (CID 160732616) is 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)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-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)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(N3CC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CC4CC3CO4)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC(C)(O)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(N3CCC3)c2n1.

What is the InChIKey of 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is RUNURJMDNFPBGL-RWTKSFBFSA-N. The full InChI is InChI=1S/C29H31Cl2N5O5.C29H33Cl2N5O5.C28H31Cl2N5O5.C27H29Cl2N5O4/c1-4-18(37)7-15-5-6-40-14-21(15)34-29-32-11-16-8-20(24-25(30)22(38-2)10-23(39-3)26(24)31)33-28(27(16)35-29)36-12-19-9-17(36)13-41-19;1-5-18(37)10-16-6-9-41-14-20(16)34-28-32-13-17-11-19(23-24(30)21(39-3)12-22(40-4)25(23)31)33-27(26(17)35-28)36-8-7-29(2,38)15-36;1-5-17(36)8-15-6-7-40-12-19(15)33-27-31-11-16-9-18(22-23(29)20(38-3)10-21(39-4)24(22)30)32-26(25(16)34-27)35-13-28(2,37)14-35;1-4-17(35)10-15-6-9-38-14-19(15)32-27-30-13-16-11-18(31-26(25(16)33-27)34-7-5-8-34)22-23(28)20(36-2)12-21(37-3)24(22)29/h4,8,10-11,15,17,19,21H,1,5-7,9,12-14H2,2-3H3,(H,32,34,35);5,11-13,16,20,38H,1,6-10,14-15H2,2-4H3,(H,32,34,35);5,9-11,15,19,37H,1,6-8,12-14H2,2-4H3,(H,31,33,34);4,11-13,15,19H,1,5-10,14H2,2-3H3,(H,30,32,33)/t15-,17?,19?,21-;16-,20-,29?;2*15-,19-/m1111/s1.

What are the key properties of 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 2349.98 g/mol, XLogP of 19.63, 36 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[8-(azetidin-1-yl)-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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3-hydroxy-3-methylazetidin-1-yl)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-(3-hydroxy-3-methylpyrrolidin-1-yl)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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 160732616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).