1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C104H113Cl6F2N17O16 — CID 160831533

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 160831533) has the molecular formula C104H113Cl6F2N17O16 and a molecular weight of 2107.86 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 160831533
• Molecular Formula: C104H113Cl6F2N17O16
• Molecular Weight: 2107.86 g/mol
• Exact Mass: 2103.67
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(C(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CC)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N[C@@H](C)C(C)(C)C)c2n1
• InChI: InChI=1S/C29H35F2N5O4.C26H28Cl2N4O4.C25H26Cl2N4O4.C24H24Cl2N4O4/c1-8-18(37)9-17-13-40-14-20(17)35-28-32-12-16-10-19(23-24(30)21(38-6)11-22(39-7)25(23)31)34-27(26(16)36-28)33-15(2)29(3,4)5;1-6-16(33)7-15-11-36-12-18(15)31-26-29-10-14-8-17(30-24(13(2)3)25(14)32-26)21-22(27)19(34-4)9-20(35-5)23(21)28;1-5-15(32)7-14-11-35-12-18(14)30-25-28-10-13-8-17(29-16(6-2)24(13)31-25)21-22(26)19(33-3)9-20(34-4)23(21)27;1-5-15(31)6-14-10-34-11-17(14)29-24-27-9-13-7-16(28-12(2)23(13)30-24)20-21(25)18(32-3)8-19(33-4)22(20)26/h8,10-12,15,17,20H,1,9,13-14H2,2-7H3,(H,33,34)(H,32,35,36);6,8-10,13,15,18H,1,7,11-12H2,2-5H3,(H,29,31,32);5,8-10,14,18H,1,6-7,11-12H2,2-4H3,(H,28,30,31);5,7-9,14,17H,1,6,10-11H2,2-4H3,(H,27,29,30)/t15-,17-,20+;15-,18+;14-,18+;14-,17+/m0000/s1
• InChIKey: SGWACHIOCOEDJI-CQPCTZPXSA-N
• XLogP: 21.16
• TPSA: 393.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.86
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 160831533) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(C(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CC)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N[C@@H](C)C(C)(C)C)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is SGWACHIOCOEDJI-CQPCTZPXSA-N. The full InChI is InChI=1S/C29H35F2N5O4.C26H28Cl2N4O4.C25H26Cl2N4O4.C24H24Cl2N4O4/c1-8-18(37)9-17-13-40-14-20(17)35-28-32-12-16-10-19(23-24(30)21(38-6)11-22(39-7)25(23)31)34-27(26(16)36-28)33-15(2)29(3,4)5;1-6-16(33)7-15-11-36-12-18(15)31-26-29-10-14-8-17(30-24(13(2)3)25(14)32-26)21-22(27)19(34-4)9-20(35-5)23(21)28;1-5-15(32)7-14-11-35-12-18(14)30-25-28-10-13-8-17(29-16(6-2)24(13)31-25)21-22(26)19(33-3)9-20(34-4)23(21)27;1-5-15(31)6-14-10-34-11-17(14)29-24-27-9-13-7-16(28-12(2)23(13)30-24)20-21(25)18(32-3)8-19(33-4)22(20)26/h8,10-12,15,17,20H,1,9,13-14H2,2-7H3,(H,33,34)(H,32,35,36);6,8-10,13,15,18H,1,7,11-12H2,2-5H3,(H,29,31,32);5,8-10,14,18H,1,6-7,11-12H2,2-4H3,(H,28,30,31);5,7-9,14,17H,1,6,10-11H2,2-4H3,(H,27,29,30)/t15-,17-,20+;15-,18+;14-,18+;14-,17+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2107.86 g/mol, XLogP of 21.16, 36 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-ethylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-propan-2-ylpyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 160831533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).