tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C103H136Cl5F3N28O17 — CID 167594779

About tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167594779) has the molecular formula C103H136Cl5F3N28O17 and a molecular weight of 2272.66 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167594779
• Molecular Formula: C103H136Cl5F3N28O17
• Molecular Weight: 2272.66 g/mol
• Exact Mass: 2268.90
• IUPAC Name: tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;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)nc2C2CCC[C@H]2C(N)=O)C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCNC4)c2)cc(C)c1C.ClCCl.NC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N8O4.C24H30N8O2.C18H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H10N2O.C2HF3O2.CH2Cl2/c1-17-12-19(13-23(40-6)18(17)2)36-15-24(31-16-36)33-27-32-21-14-35(28(39)41-29(3,4)5)11-9-20(21)26(34-27)37-10-7-8-22(37)25(30)38;1-14-9-16(10-20(34-3)15(14)2)31-12-21(27-13-31)29-24-28-18-11-26-7-6-17(18)23(30-24)32-8-4-5-19(32)22(25)33;1-18(2,3)26-17(25)23-8-7-12-13(9-23)21-16(19)22-14(12)10-5-4-6-11(10)15(20)24;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;6-5(8)4-2-1-3-7-4;3-2(4,5)1(6)7;2-1-3/h12-13,15-16,22H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34);9-10,12-13,19,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30);10-11H,4-9H2,1-3H3,(H2,20,24);4-6H2,1-3H3;4-7H,13H2,1-3H3;4,7H,1-3H2,(H2,6,8);(H,6,7);1H2/t22-;19-;10?,11-;;;4-;;/m001..0../s1
• InChIKey: DHHXEUTVFHYIBR-QIGUCAHASA-N
• XLogP: 14.54
• TPSA: 581.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.66
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167594779) is tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;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)nc2C2CCC[C@H]2C(N)=O)C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCN(C(=O)OC(C)(C)C)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CCNC4)c2)cc(C)c1C.ClCCl.NC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is DHHXEUTVFHYIBR-QIGUCAHASA-N. The full InChI is InChI=1S/C29H38N8O4.C24H30N8O2.C18H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H10N2O.C2HF3O2.CH2Cl2/c1-17-12-19(13-23(40-6)18(17)2)36-15-24(31-16-36)33-27-32-21-14-35(28(39)41-29(3,4)5)11-9-20(21)26(34-27)37-10-7-8-22(37)25(30)38;1-14-9-16(10-20(34-3)15(14)2)31-12-21(27-13-31)29-24-28-18-11-26-7-6-17(18)23(30-24)32-8-4-5-19(32)22(25)33;1-18(2,3)26-17(25)23-8-7-12-13(9-23)21-16(19)22-14(12)10-5-4-6-11(10)15(20)24;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;6-5(8)4-2-1-3-7-4;3-2(4,5)1(6)7;2-1-3/h12-13,15-16,22H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34);9-10,12-13,19,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30);10-11H,4-9H2,1-3H3,(H2,20,24);4-6H2,1-3H3;4-7H,13H2,1-3H3;4,7H,1-3H2,(H2,6,8);(H,6,7);1H2/t22-;19-;10?,11-;;;4-;;/m001..0../s1.

What are the key properties of tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 2272.66 g/mol, XLogP of 14.54, 19 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R)-2-carbamoylcyclopentyl]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-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;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]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167594779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).