tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C82H107Cl3F3N21O15 — CID 167644347

About tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167644347) has the molecular formula C82H107Cl3F3N21O15 and a molecular weight of 1790.24 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 167644347
• Molecular Formula: C82H107Cl3F3N21O15
• Molecular Weight: 1790.24 g/mol
• Exact Mass: 1787.73
• IUPAC Name: tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: C1CCNC1.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCNC4)c2)cc(OC)c1OC.ClCCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N7O5.C24H29ClN6O5.C23H29N7O3.C4H9N.C2HF3O2.CH2Cl2/c1-28(2,3)40-27(36)34-12-9-19-20(15-34)30-26(33-10-7-8-11-33)32-25(19)31-23-16-35(17-29-23)18-13-21(37-4)24(39-6)22(14-18)38-5;1-24(2,3)36-23(32)30-8-7-15-16(11-30)27-22(25)29-21(15)28-19-12-31(13-26-19)14-9-17(33-4)20(35-6)18(10-14)34-5;1-31-18-10-15(11-19(32-2)21(18)33-3)30-13-20(25-14-30)27-22-16-6-7-24-12-17(16)26-23(28-22)29-8-4-5-9-29;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3/h13-14,16-17H,7-12,15H2,1-6H3,(H,30,31,32);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);10-11,13-14,24H,4-9,12H2,1-3H3,(H,26,27,28);5H,1-4H2;(H,6,7);1H2
• InChIKey: BYAKGEUFWOWPAN-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 376.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.24
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167644347) is tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is C1CCNC1.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)nc4c3CCNC4)c2)cc(OC)c1OC.ClCCl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BYAKGEUFWOWPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5.C24H29ClN6O5.C23H29N7O3.C4H9N.C2HF3O2.CH2Cl2/c1-28(2,3)40-27(36)34-12-9-19-20(15-34)30-26(33-10-7-8-11-33)32-25(19)31-23-16-35(17-29-23)18-13-21(37-4)24(39-6)22(14-18)38-5;1-24(2,3)36-23(32)30-8-7-15-16(11-30)27-22(25)29-21(15)28-19-12-31(13-26-19)14-9-17(33-4)20(35-6)18(10-14)34-5;1-31-18-10-15(11-19(32-2)21(18)33-3)30-13-20(25-14-30)27-22-16-6-7-24-12-17(16)26-23(28-22)29-8-4-5-9-29;1-2-4-5-3-1;3-2(4,5)1(6)7;2-1-3/h13-14,16-17H,7-12,15H2,1-6H3,(H,30,31,32);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);10-11,13-14,24H,4-9,12H2,1-3H3,(H,26,27,28);5H,1-4H2;(H,6,7);1H2.

What are the key properties of tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1790.24 g/mol, XLogP of 13.81, 20 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-pyrrolidin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;pyrrolidine;2-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).