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

C102H139Cl5F3N25O17 — CID 167590725

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

tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167590725) has the molecular formula C102H139Cl5F3N25O17 and a molecular weight of 2221.65 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167590725
• Molecular Formula: C102H139Cl5F3N25O17
• Molecular Weight: 2221.65 g/mol
• Exact Mass: 2217.92
• IUPAC Name: tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCC[C@H]2CO)C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCNC4)c2)cc(C)c1C.ClCCl.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1
• InChI: InChI=1S/C29H39N7O4.C24H31N7O2.C17H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-18-12-21(13-24(39-6)19(18)2)35-15-25(30-17-35)32-27-31-23-14-34(28(38)40-29(3,4)5)11-9-22(23)26(33-27)36-10-7-8-20(36)16-37;1-15-9-18(10-21(33-3)16(15)2)30-12-22(26-14-30)28-24-27-20-11-25-7-6-19(20)23(29-24)31-8-4-5-17(31)13-32;1-17(2,3)25-16(24)21-8-6-12-13(9-21)19-15(18)20-14(12)22-7-4-5-11(22)10-23;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-4-5-2-1-3-6-5;3-2(4,5)1(6)7;2-1-3/h12-13,15,17,20,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12,14,17,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29);11,23H,4-10H2,1-3H3;4-6H2,1-3H3;4-7H,13H2,1-3H3;5-7H,1-4H2;(H,6,7);1H2/t20-;17-;11-;;;5-;;/m000..0../s1
• InChIKey: UHYQXKNLQWEQSP-SFIDBXSASA-N
• XLogP: 15.65
• TPSA: 493.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.65
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167590725) is tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

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

The canonical SMILES for tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCC[C@H]2CO)C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCNC4)c2)cc(C)c1C.ClCCl.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1.

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

The InChIKey is UHYQXKNLQWEQSP-SFIDBXSASA-N. The full InChI is InChI=1S/C29H39N7O4.C24H31N7O2.C17H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-18-12-21(13-24(39-6)19(18)2)35-15-25(30-17-35)32-27-31-23-14-34(28(38)40-29(3,4)5)11-9-22(23)26(33-27)36-10-7-8-20(36)16-37;1-15-9-18(10-21(33-3)16(15)2)30-12-22(26-14-30)28-24-27-20-11-25-7-6-19(20)23(29-24)31-8-4-5-17(31)13-32;1-17(2,3)25-16(24)21-8-6-12-13(9-21)19-15(18)20-14(12)22-7-4-5-11(22)10-23;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;7-4-5-2-1-3-6-5;3-2(4,5)1(6)7;2-1-3/h12-13,15,17,20,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12,14,17,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29);11,23H,4-10H2,1-3H3;4-6H2,1-3H3;4-7H,13H2,1-3H3;5-7H,1-4H2;(H,6,7);1H2/t20-;17-;11-;;;5-;;/m000..0../s1.

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

tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 2221.65 g/mol, XLogP of 15.65, 19 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;dichloromethane;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167590725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).