1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C115H126Cl8N26O18 — CID 159301636

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159301636) has the molecular formula C115H126Cl8N26O18 and a molecular weight of 2444.06 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159301636
• Molecular Formula: C115H126Cl8N26O18
• Molecular Weight: 2444.06 g/mol
• Exact Mass: 2438.73
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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(NCC(C)(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(C)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCO)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCOC)c3)c2n1
• InChI: InChI=1S/C30H33Cl2N7O5.C29H31Cl2N7O5.C28H29Cl2N7O4.C28H33Cl2N5O4/c1-5-20(40)8-19-15-44-16-22(19)37-30-34-13-18-9-21(25-26(31)23(42-3)10-24(43-4)27(25)32)36-29(28(18)38-30)33-11-17-12-35-39(14-17)6-7-41-2;1-4-19(40)7-18-14-43-15-21(18)36-29-33-12-17-8-20(24-25(30)22(41-2)9-23(42-3)26(24)31)35-28(27(17)37-29)32-10-16-11-34-38(13-16)5-6-39;1-5-18(38)6-17-13-41-14-20(17)35-28-32-11-16-7-19(23-24(29)21(39-3)8-22(40-4)25(23)30)34-27(26(16)36-28)31-9-15-10-33-37(2)12-15;1-7-17(36)8-16-12-39-13-19(16)34-27-31-11-15-9-18(33-26(25(15)35-27)32-14-28(2,3)4)22-23(29)20(37-5)10-21(38-6)24(22)30/h5,9-10,12-14,19,22H,1,6-8,11,15-16H2,2-4H3,(H,33,36)(H,34,37,38);4,8-9,11-13,18,21,39H,1,5-7,10,14-15H2,2-3H3,(H,32,35)(H,33,36,37);5,7-8,10-12,17,20H,1,6,9,13-14H2,2-4H3,(H,31,34)(H,32,35,36);7,9-11,16,19H,1,8,12-14H2,2-6H3,(H,32,33)(H,31,34,35)/t19-,22+;18-,21+;17-,20+;16-,19+/m0000/s1
• InChIKey: LBKIAMAKTFOPND-MCIXWMPQSA-N
• XLogP: 20.41
• TPSA: 512.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.06
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159301636) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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(NCC(C)(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(C)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCO)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCOC)c3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is LBKIAMAKTFOPND-MCIXWMPQSA-N. The full InChI is InChI=1S/C30H33Cl2N7O5.C29H31Cl2N7O5.C28H29Cl2N7O4.C28H33Cl2N5O4/c1-5-20(40)8-19-15-44-16-22(19)37-30-34-13-18-9-21(25-26(31)23(42-3)10-24(43-4)27(25)32)36-29(28(18)38-30)33-11-17-12-35-39(14-17)6-7-41-2;1-4-19(40)7-18-14-43-15-21(18)36-29-33-12-17-8-20(24-25(30)22(41-2)9-23(42-3)26(24)31)35-28(27(17)37-29)32-10-16-11-34-38(13-16)5-6-39;1-5-18(38)6-17-13-41-14-20(17)35-28-32-11-16-7-19(23-24(29)21(39-3)8-22(40-4)25(23)30)34-27(26(16)36-28)31-9-15-10-33-37(2)12-15;1-7-17(36)8-16-12-39-13-19(16)34-27-31-11-15-9-18(33-26(25(15)35-27)32-14-28(2,3)4)22-23(29)20(37-5)10-21(38-6)24(22)30/h5,9-10,12-14,19,22H,1,6-8,11,15-16H2,2-4H3,(H,33,36)(H,34,37,38);4,8-9,11-13,18,21,39H,1,5-7,10,14-15H2,2-3H3,(H,32,35)(H,33,36,37);5,7-8,10-12,17,20H,1,6,9,13-14H2,2-4H3,(H,31,34)(H,32,35,36);7,9-11,16,19H,1,8,12-14H2,2-6H3,(H,32,33)(H,31,34,35)/t19-,22+;18-,21+;17-,20+;16-,19+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]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-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2444.06 g/mol, XLogP of 20.41, 48 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropylamino)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-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]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-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159301636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).