tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C86H111Cl3F3N23O18 — CID 167702438

About tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167702438) has the molecular formula C86H111Cl3F3N23O18 and a molecular weight of 1918.33 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167702438
• Molecular Formula: C86H111Cl3F3N23O18
• Molecular Weight: 1918.33 g/mol
• Exact Mass: 1915.75
• IUPAC Name: tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCNC4)c2)cc(OC)c1OC.ClCCl.NC(=O)C1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N8O6.C24H29ClN6O5.C24H30N8O4.C6H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)43-28(39)35-11-9-18-19(14-35)32-27(37-10-7-8-20(37)25(30)38)34-26(18)33-23-15-36(16-31-23)17-12-21(40-4)24(42-6)22(13-17)41-5;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;1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33;7-6(8)5-3-1-2-4-5;3-2(4,5)1(6)7;2-1-3/h12-13,15-16,20H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30);5H,1-4H2,(H2,7,8);(H,6,7);1H2/t20-;;17-;;;/m0.0.../s1
• InChIKey: YSJOYUVGZRRORN-XZWXYSAFSA-N
• XLogP: 11.81
• TPSA: 494.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.33
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 167702438) is tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCN(C(=O)OC(C)(C)C)C4)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCNC4)c2)cc(OC)c1OC.ClCCl.NC(=O)C1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YSJOYUVGZRRORN-XZWXYSAFSA-N. The full InChI is InChI=1S/C29H38N8O6.C24H29ClN6O5.C24H30N8O4.C6H11NO.C2HF3O2.CH2Cl2/c1-29(2,3)43-28(39)35-11-9-18-19(14-35)32-27(37-10-7-8-20(37)25(30)38)34-26(18)33-23-15-36(16-31-23)17-12-21(40-4)24(42-6)22(13-17)41-5;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;1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33;7-6(8)5-3-1-2-4-5;3-2(4,5)1(6)7;2-1-3/h12-13,15-16,20H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34);9-10,12-13H,7-8,11H2,1-6H3,(H,27,28,29);9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30);5H,1-4H2,(H2,7,8);(H,6,7);1H2/t20-;;17-;;;/m0.0.../s1.

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

tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1918.33 g/mol, XLogP of 11.81, 23 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;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;cyclopentanecarboxamide;dichloromethane;2,2,2-trifluoroacetic acid;(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167702438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).