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

C102H139Cl5F3N25O21 — CID 167608264

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

tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167608264) has the molecular formula C102H139Cl5F3N25O21 and a molecular weight of 2285.65 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167608264
• Molecular Formula: C102H139Cl5F3N25O21
• Molecular Weight: 2285.65 g/mol
• Exact Mass: 2281.90
• IUPAC Name: tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(N3CCC[C@H]3CO)c2C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CN(C(=O)OC(C)(C)C)CC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CNCC4)c2)cc(OC)c1OC.ClCCl.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1
• InChI: InChI=1S/C29H39N7O6.C24H31N7O4.C17H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)42-28(38)34-11-9-21-20(14-34)26(36-10-7-8-18(36)16-37)33-27(31-21)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5;1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-24-27-18-6-7-25-11-17(18)23(29-24)31-8-4-5-15(31)13-32;1-17(2,3)25-16(24)21-8-6-13-12(9-21)14(20-15(18)19-13)22-7-4-5-11(22)10-23;1-12(2,3)19-11(18)17-5-4-8-7(6-17)9(13)16-10(14)15-8;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/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12,14-15,25,32H,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/t18-;15-;11-;;;5-;;/m000..0../s1
• InChIKey: JPJQXOZWFKHSNM-XZSQHDFWSA-N
• XLogP: 14.45
• TPSA: 530.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.65
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

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

The IUPAC name of tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 167608264) is tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(N3CCC[C@H]3CO)c2C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CN(C(=O)OC(C)(C)C)CC4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CNCC4)c2)cc(OC)c1OC.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]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is JPJQXOZWFKHSNM-XZSQHDFWSA-N. The full InChI is InChI=1S/C29H39N7O6.C24H31N7O4.C17H25ClN4O3.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)42-28(38)34-11-9-21-20(14-34)26(36-10-7-8-18(36)16-37)33-27(31-21)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5;1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-24-27-18-6-7-25-11-17(18)23(29-24)31-8-4-5-15(31)13-32;1-17(2,3)25-16(24)21-8-6-13-12(9-21)14(20-15(18)19-13)22-7-4-5-11(22)10-23;1-12(2,3)19-11(18)17-5-4-8-7(6-17)9(13)16-10(14)15-8;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/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12,14-15,25,32H,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/t18-;15-;11-;;;5-;;/m000..0../s1.

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

tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 2285.65 g/mol, XLogP of 14.45, 23 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;dichloromethane;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167608264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).