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

C109H143Cl5F3N27O23 — CID 167675684

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

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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167675684) has the molecular formula C109H143Cl5F3N27O23 and a molecular weight of 2433.77 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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167675684
• Molecular Formula: C109H143Cl5F3N27O23
• Molecular Weight: 2433.77 g/mol
• Exact Mass: 2429.92
• 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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCNC4)c2)cc(OC)c1OC.ClCCl.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1
• InChI: InChI=1S/C29H39N7O6.C24H29ClN6O5.C24H31N7O4.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)42-28(38)34-11-9-20-21(14-34)31-27(36-10-7-8-18(36)16-37)33-26(20)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5;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;1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-23-17-6-7-25-11-18(17)27-24(29-23)31-8-4-5-15(31)13-32;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/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);9-10,12,14-15,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29);4-6H2,1-3H3;4-7H,13H2,1-3H3;5-7H,1-4H2;(H,6,7);1H2/t18-;;15-;;;5-;;/m0.0..0../s1
• InChIKey: XIWUCVLXDUZDCR-FCTQAKQFSA-N
• XLogP: 16.45
• TPSA: 564.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2433.77
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

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

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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 167675684) 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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

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

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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCNC4)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-[[1-(3,4,5-trimethoxyphenyl)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;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is XIWUCVLXDUZDCR-FCTQAKQFSA-N. The full InChI is InChI=1S/C29H39N7O6.C24H29ClN6O5.C24H31N7O4.C12H15Cl2N3O2.C12H15N3O3.C5H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)42-28(38)34-11-9-20-21(14-34)31-27(36-10-7-8-18(36)16-37)33-26(20)32-24-15-35(17-30-24)19-12-22(39-4)25(41-6)23(13-19)40-5;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;1-33-19-9-16(10-20(34-2)22(19)35-3)30-12-21(26-14-30)28-23-17-6-7-25-11-18(17)27-24(29-23)31-8-4-5-15(31)13-32;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/h12-13,15,17-18,37H,7-11,14,16H2,1-6H3,(H,31,32,33);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);9-10,12,14-15,25,32H,4-8,11,13H2,1-3H3,(H,27,28,29);4-6H2,1-3H3;4-7H,13H2,1-3H3;5-7H,1-4H2;(H,6,7);1H2/t18-;;15-;;;5-;;/m0.0..0../s1.

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

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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 2433.77 g/mol, XLogP of 16.45, 27 rotatable bonds, 10 hydrogen bond donors, and 46 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 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[(2S)-2-(hydroxymethyl)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;[(2S)-pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167675684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).