1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C120H149Cl8N25O16 — CID 159530062

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159530062) has the molecular formula C120H149Cl8N25O16 and a molecular weight of 2481.29 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159530062
• Molecular Formula: C120H149Cl8N25O16
• Molecular Weight: 2481.29 g/mol
• Exact Mass: 2475.91
• IUPAC Name: 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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(NCCCCN(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCNC(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCN(C)CC3)c2n1
• InChI: InChI=1S/C31H38Cl2N6O4.C30H37Cl2N7O4.C30H38Cl2N6O4.C29H36Cl2N6O4/c1-4-21(40)13-20-17-43-18-23(20)37-31-35-16-19-14-22(26-27(32)24(41-2)15-25(42-3)28(26)33)36-30(29(19)38-31)34-9-5-6-10-39-11-7-8-12-39;1-5-20(40)12-19-16-43-17-22(19)36-30-34-15-18-13-21(25-26(31)23(41-3)14-24(42-4)27(25)32)35-29(28(18)37-30)33-6-7-39-10-8-38(2)9-11-39;1-6-20(39)11-19-15-42-16-22(19)37-30-35-14-18-12-21(25-26(31)23(40-4)13-24(41-5)27(25)32)36-29(28(18)38-30)34-10-8-7-9-33-17(2)3;1-6-19(38)11-18-15-41-16-21(18)35-29-33-14-17-12-20(24-25(30)22(39-4)13-23(40-5)26(24)31)34-28(27(17)36-29)32-9-7-8-10-37(2)3/h4,14-16,20,23H,1,5-13,17-18H2,2-3H3,(H,34,36)(H,35,37,38);5,13-15,19,22H,1,6-12,16-17H2,2-4H3,(H,33,35)(H,34,36,37);6,12-14,17,19,22,33H,1,7-11,15-16H2,2-5H3,(H,34,36)(H,35,37,38);6,12-14,18,21H,1,7-11,15-16H2,2-5H3,(H,32,34)(H,33,35,36)/t20-,23+;2*19-,22+;18-,21+/m0000/s1
• InChIKey: MCWNQSRVMKESHH-SQROCJLMSA-N
• XLogP: 21.24
• TPSA: 454.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 55
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2481.29
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159530062) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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(NCCCCN(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCNC(C)C)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCN(C)CC3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is MCWNQSRVMKESHH-SQROCJLMSA-N. The full InChI is InChI=1S/C31H38Cl2N6O4.C30H37Cl2N7O4.C30H38Cl2N6O4.C29H36Cl2N6O4/c1-4-21(40)13-20-17-43-18-23(20)37-31-35-16-19-14-22(26-27(32)24(41-2)15-25(42-3)28(26)33)36-30(29(19)38-31)34-9-5-6-10-39-11-7-8-12-39;1-5-20(40)12-19-16-43-17-22(19)36-30-34-15-18-13-21(25-26(31)23(41-3)14-24(42-4)27(25)32)35-29(28(18)37-30)33-6-7-39-10-8-38(2)9-11-39;1-6-20(39)11-19-15-42-16-22(19)37-30-35-14-18-12-21(25-26(31)23(40-4)13-24(41-5)27(25)32)36-29(28(18)38-30)34-10-8-7-9-33-17(2)3;1-6-19(38)11-18-15-41-16-21(18)35-29-33-14-17-12-20(24-25(30)22(39-4)13-23(40-5)26(24)31)34-28(27(17)36-29)32-9-7-8-10-37(2)3/h4,14-16,20,23H,1,5-13,17-18H2,2-3H3,(H,34,36)(H,35,37,38);5,13-15,19,22H,1,6-12,16-17H2,2-4H3,(H,33,35)(H,34,36,37);6,12-14,17,19,22,33H,1,7-11,15-16H2,2-5H3,(H,34,36)(H,35,37,38);6,12-14,18,21H,1,7-11,15-16H2,2-5H3,(H,32,34)(H,33,35,36)/t20-,23+;2*19-,22+;18-,21+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)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-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2481.29 g/mol, XLogP of 21.24, 55 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)butylamino]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-(4-methylpiperazin-1-yl)ethylamino]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-[4-(propan-2-ylamino)butylamino]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-(4-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159530062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).