tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C96H130Cl5N25O15 — CID 167586737

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

tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167586737) has the molecular formula C96H130Cl5N25O15 and a molecular weight of 2051.52 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167586737
• Molecular Formula: C96H130Cl5N25O15
• Molecular Weight: 2051.52 g/mol
• Exact Mass: 2047.86
• IUPAC Name: tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1Cc2nc(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)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@@H]5CO)n3)CNC4)c2)cc(C)c1C.ClCCl.OC[C@H]1CCCN1
• InChI: InChI=1S/C28H37N7O4.C23H29N7O2.C16H23ClN4O3.C12H15N3O3.C11H13Cl2N3O2.C5H11NO.CH2Cl2/c1-17-10-20(11-23(38-6)18(17)2)34-14-24(29-16-34)31-26-30-22-13-33(27(37)39-28(3,4)5)12-21(22)25(32-26)35-9-7-8-19(35)15-36;1-14-7-17(8-20(32-3)15(14)2)29-11-21(25-13-29)27-23-26-19-10-24-9-18(19)22(28-23)30-6-4-5-16(30)12-31;1-16(2,3)24-15(23)20-7-11-12(8-20)18-14(17)19-13(11)21-6-4-5-10(21)9-22;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;7-4-5-2-1-3-6-5;2-1-3/h10-11,14,16,19,36H,7-9,12-13,15H2,1-6H3,(H,30,31,32);7-8,11,13,16,24,31H,4-6,9-10,12H2,1-3H3,(H,26,27,28);10,22H,4-9H2,1-3H3;4-7H,13H2,1-3H3;4-5H2,1-3H3;5-7H,1-4H2;1H2/t19-;16-;10-;;;5-;/m111..1./s1
• InChIKey: HWYLGHXGOGUMSO-RWZFONBBSA-N
• XLogP: 14.85
• TPSA: 456.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.52
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	9
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 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167586737) is tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

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

The canonical SMILES for tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CC(C)(C)OC(=O)N1Cc2nc(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)C4)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@@H]5CO)n3)CNC4)c2)cc(C)c1C.ClCCl.OC[C@H]1CCCN1.

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

The InChIKey is HWYLGHXGOGUMSO-RWZFONBBSA-N. The full InChI is InChI=1S/C28H37N7O4.C23H29N7O2.C16H23ClN4O3.C12H15N3O3.C11H13Cl2N3O2.C5H11NO.CH2Cl2/c1-17-10-20(11-23(38-6)18(17)2)34-14-24(29-16-34)31-26-30-22-13-33(27(37)39-28(3,4)5)12-21(22)25(32-26)35-9-7-8-19(35)15-36;1-14-7-17(8-20(32-3)15(14)2)29-11-21(25-13-29)27-23-26-19-10-24-9-18(19)22(28-23)30-6-4-5-16(30)12-31;1-16(2,3)24-15(23)20-7-11-12(8-20)18-14(17)19-13(11)21-6-4-5-10(21)9-22;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;7-4-5-2-1-3-6-5;2-1-3/h10-11,14,16,19,36H,7-9,12-13,15H2,1-6H3,(H,30,31,32);7-8,11,13,16,24,31H,4-6,9-10,12H2,1-3H3,(H,26,27,28);10,22H,4-9H2,1-3H3;4-7H,13H2,1-3H3;4-5H2,1-3H3;5-7H,1-4H2;1H2/t19-;16-;10-;;;5-;/m111..1./s1.

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

tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 2051.52 g/mol, XLogP of 14.85, 19 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;dichloromethane;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167586737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).