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

C112H122Cl8F2N22O16 — CID 157183886

About 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 157183886) has the molecular formula C112H122Cl8F2N22O16 and a molecular weight of 2353.97 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 157183886
• Molecular Formula: C112H122Cl8F2N22O16
• Molecular Weight: 2353.97 g/mol
• Exact Mass: 2348.69
• IUPAC Name: 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC(C)(C)C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N[C@@H](C)C3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C28H29Cl2F2N5O4.C28H29Cl2N7O4.C28H31Cl2N5O4.C28H33Cl2N5O4/c1-4-16(38)7-14-12-41-13-19(14)35-22-8-17-18(11-33-22)36-27(37-26(17)34-15-5-6-28(31,32)10-15)23-24(29)20(39-2)9-21(40-3)25(23)30;1-5-17(38)6-16-13-41-14-20(16)34-23-7-18-19(11-31-23)35-28(36-27(18)32-9-15-10-33-37(2)12-15)24-25(29)21(39-3)8-22(40-4)26(24)30;1-5-17(36)8-16-12-39-13-20(16)33-23-9-18-19(11-31-23)34-28(35-27(18)32-14(2)15-6-7-15)24-25(29)21(37-3)10-22(38-4)26(24)30;1-7-16(36)8-15-12-39-13-19(15)33-22-9-17-18(11-31-22)34-27(35-26(17)32-14-28(2,3)4)23-24(29)20(37-5)10-21(38-6)25(23)30/h4,8-9,11,14-15,19H,1,5-7,10,12-13H2,2-3H3,(H,33,35)(H,34,36,37);5,7-8,10-12,16,20H,1,6,9,13-14H2,2-4H3,(H,31,34)(H,32,35,36);5,9-11,14-16,20H,1,6-8,12-13H2,2-4H3,(H,31,33)(H,32,34,35);7,9-11,15,19H,1,8,12-14H2,2-6H3,(H,31,33)(H,32,34,35)/t14-,15?,19+;16-,20+;14-,16-,20+;15-,19+/m0000/s1
• InChIKey: AOWQEXNTJNJWPT-WWYBUMHUSA-N
• XLogP: 22.97
• TPSA: 447.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.97
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 157183886) is 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC(C)(C)C)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N[C@@H](C)C3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

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

The InChIKey is AOWQEXNTJNJWPT-WWYBUMHUSA-N. The full InChI is InChI=1S/C28H29Cl2F2N5O4.C28H29Cl2N7O4.C28H31Cl2N5O4.C28H33Cl2N5O4/c1-4-16(38)7-14-12-41-13-19(14)35-22-8-17-18(11-33-22)36-27(37-26(17)34-15-5-6-28(31,32)10-15)23-24(29)20(39-2)9-21(40-3)25(23)30;1-5-17(38)6-16-13-41-14-20(16)34-23-7-18-19(11-31-23)35-28(36-27(18)32-9-15-10-33-37(2)12-15)24-25(29)21(39-3)8-22(40-4)26(24)30;1-5-17(36)8-16-12-39-13-20(16)33-23-9-18-19(11-31-23)34-28(35-27(18)32-14(2)15-6-7-15)24-25(29)21(37-3)10-22(38-4)26(24)30;1-7-16(36)8-15-12-39-13-19(15)33-22-9-17-18(11-31-22)34-27(35-26(17)32-14-28(2,3)4)23-24(29)20(37-5)10-21(38-6)25(23)30/h4,8-9,11,14-15,19H,1,5-7,10,12-13H2,2-3H3,(H,33,35)(H,34,36,37);5,7-8,10-12,16,20H,1,6,9,13-14H2,2-4H3,(H,31,34)(H,32,35,36);5,9-11,14-16,20H,1,6-8,12-13H2,2-4H3,(H,31,33)(H,32,34,35);7,9-11,15,19H,1,8,12-14H2,2-6H3,(H,31,33)(H,32,34,35)/t14-,15?,19+;16-,20+;14-,16-,20+;15-,19+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2353.97 g/mol, XLogP of 22.97, 42 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2,2-dimethylpropylamino)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 157183886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).