2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

C82H104Cl3N25O11S3 — CID 167648243

About 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide

2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (PubChem CID 167648243) has the molecular formula C82H104Cl3N25O11S3 and a molecular weight of 1818.46 g/mol. Its IUPAC name is 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
• PubChem CID: 167648243
• Molecular Formula: C82H104Cl3N25O11S3
• Molecular Weight: 1818.46 g/mol
• Exact Mass: 1815.66
• IUPAC Name: 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
• SMILES: CN1CCNCC1.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CCl)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C29H37N9O4S.C24H28ClN7O3S.C19H17Cl2N5O3S.C5H10N2O.C5H12N2/c1-35-8-10-36(11-9-35)15-19-14-20-27(33-29(34-28(20)43-19)38-7-5-6-21(38)26(30)39)32-24-16-37(17-31-24)18-12-22(40-2)25(42-4)23(13-18)41-3;1-30-5-7-31(8-6-30)12-16-11-17-22(28-24(25)29-23(17)36-16)27-20-13-32(14-26-20)15-9-18(33-2)21(35-4)19(10-15)34-3;1-27-13-4-10(5-14(28-2)16(13)29-3)26-8-15(22-9-26)23-17-12-6-11(7-20)30-18(12)25-19(21)24-17;6-5(8)4-2-1-3-7-4;1-7-4-2-6-3-5-7/h12-14,16-17,21H,5-11,15H2,1-4H3,(H2,30,39)(H,32,33,34);9-11,13-14H,5-8,12H2,1-4H3,(H,27,28,29);4-6,8-9H,7H2,1-3H3,(H,23,24,25);4,7H,1-3H2,(H2,6,8);6H,2-5H2,1H3/t21-;;;4-;/m0..0./s1
• InChIKey: QEPVVFSDCWHGKO-IQEAQETQSA-N
• XLogP: 10.68
• TPSA: 379.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.46
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?

The IUPAC name of 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide (CID 167648243) is 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?

The canonical SMILES for 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is CN1CCNCC1.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CCl)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.NC(=O)[C@@H]1CCCN1.

What is the InChIKey of 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?

The InChIKey is QEPVVFSDCWHGKO-IQEAQETQSA-N. The full InChI is InChI=1S/C29H37N9O4S.C24H28ClN7O3S.C19H17Cl2N5O3S.C5H10N2O.C5H12N2/c1-35-8-10-36(11-9-35)15-19-14-20-27(33-29(34-28(20)43-19)38-7-5-6-21(38)26(30)39)32-24-16-37(17-31-24)18-12-22(40-2)25(42-4)23(13-18)41-3;1-30-5-7-31(8-6-30)12-16-11-17-22(28-24(25)29-23(17)36-16)27-20-13-32(14-26-20)15-9-18(33-2)21(35-4)19(10-15)34-3;1-27-13-4-10(5-14(28-2)16(13)29-3)26-8-15(22-9-26)23-17-12-6-11(7-20)30-18(12)25-19(21)24-17;6-5(8)4-2-1-3-7-4;1-7-4-2-6-3-5-7/h12-14,16-17,21H,5-11,15H2,1-4H3,(H2,30,39)(H,32,33,34);9-11,13-14H,5-8,12H2,1-4H3,(H,27,28,29);4-6,8-9H,7H2,1-3H3,(H,23,24,25);4,7H,1-3H2,(H2,6,8);6H,2-5H2,1H3/t21-;;;4-;/m0..0./s1.

What are the key properties of 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide?

2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 1818.46 g/mol, XLogP of 10.68, 26 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(chloromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;2-chloro-6-[(4-methylpiperazin-1-yl)methyl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;1-methylpiperazine;(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 167648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).