1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one

C115H130Cl8N26O19 — CID 162124748

About 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one

1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one (PubChem CID 162124748) has the molecular formula C115H130Cl8N26O19 and a molecular weight of 2464.09 g/mol. Its IUPAC name is 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one
• PubChem CID: 162124748
• Molecular Formula: C115H130Cl8N26O19
• Molecular Weight: 2464.09 g/mol
• Exact Mass: 2458.75
• IUPAC Name: 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CN(C(=O)NC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(C(C)=O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(C2COC2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(CCN(C)C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1
• InChI: InChI=1S/C30H37Cl2N7O4.C29H32Cl2N6O5.C28H31Cl2N7O5.C28H30Cl2N6O5/c1-6-20(40)9-18-13-39(8-7-38(2)3)14-22(18)36-30-33-12-17-10-21(35-29(28(17)37-30)34-19-15-43-16-19)25-26(31)23(41-4)11-24(42-5)27(25)32;1-4-19(38)5-16-9-37(18-13-42-14-18)10-21(16)35-29-32-8-15-6-20(34-28(27(15)36-29)33-17-11-41-12-17)24-25(30)22(39-2)7-23(40-3)26(24)31;1-5-17(38)6-15-10-37(28(39)31-2)11-19(15)35-27-32-9-14-7-18(34-26(25(14)36-27)33-16-12-42-13-16)22-23(29)20(40-3)8-21(41-4)24(22)30;1-5-18(38)6-16-10-36(14(2)37)11-20(16)34-28-31-9-15-7-19(33-27(26(15)35-28)32-17-12-41-13-17)23-24(29)21(39-3)8-22(40-4)25(23)30/h6,10-12,18-19,22H,1,7-9,13-16H2,2-5H3,(H,34,35)(H,33,36,37);4,6-8,16-18,21H,1,5,9-14H2,2-3H3,(H,33,34)(H,32,35,36);5,7-9,15-16,19H,1,6,10-13H2,2-4H3,(H,31,39)(H,33,34)(H,32,35,36);5,7-9,16-17,20H,1,6,10-13H2,2-4H3,(H,32,33)(H,31,34,35)/t18-,22+;16-,21+;15-,19+;16-,20+/m0000/s1
• InChIKey: ZHWKLZKMCMNPIX-PQWXNZTDSA-N
• XLogP: 16.58
• TPSA: 501.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2464.09
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one (CID 162124748) is 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CN(C(=O)NC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(C(C)=O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(C2COC2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.C=CC(=O)C[C@H]1CN(CCN(C)C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3COC3)c2n1.

What is the InChIKey of 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one?

The InChIKey is ZHWKLZKMCMNPIX-PQWXNZTDSA-N. The full InChI is InChI=1S/C30H37Cl2N7O4.C29H32Cl2N6O5.C28H31Cl2N7O5.C28H30Cl2N6O5/c1-6-20(40)9-18-13-39(8-7-38(2)3)14-22(18)36-30-33-12-17-10-21(35-29(28(17)37-30)34-19-15-43-16-19)25-26(31)23(41-4)11-24(42-5)27(25)32;1-4-19(38)5-16-9-37(18-13-42-14-18)10-21(16)35-29-32-8-15-6-20(34-28(27(15)36-29)33-17-11-41-12-17)24-25(30)22(39-2)7-23(40-3)26(24)31;1-5-17(38)6-15-10-37(28(39)31-2)11-19(15)35-27-32-9-14-7-18(34-26(25(14)36-27)33-16-12-42-13-16)22-23(29)20(40-3)8-21(41-4)24(22)30;1-5-18(38)6-16-10-36(14(2)37)11-20(16)34-28-31-9-15-7-19(33-27(26(15)35-28)32-17-12-41-13-17)23-24(29)21(39-3)8-22(40-4)25(23)30/h6,10-12,18-19,22H,1,7-9,13-16H2,2-5H3,(H,34,35)(H,33,36,37);4,6-8,16-18,21H,1,5,9-14H2,2-3H3,(H,33,34)(H,32,35,36);5,7-9,15-16,19H,1,6,10-13H2,2-4H3,(H,31,39)(H,33,34)(H,32,35,36);5,7-9,16-17,20H,1,6,10-13H2,2-4H3,(H,32,33)(H,31,34,35)/t18-,22+;16-,21+;15-,19+;16-,20+/m0000/s1.

What are the key properties of 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one?

1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one has a molecular weight of 2464.09 g/mol, XLogP of 16.58, 44 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]but-3-en-2-one;(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide;1-[(3S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxetan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 162124748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).