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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

C82H106Cl3N23O11S3 — CID 167536172

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167536172) has the molecular formula C82H106Cl3N23O11S3 and a molecular weight of 1792.46 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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167536172
• Molecular Formula: C82H106Cl3N23O11S3
• Molecular Weight: 1792.46 g/mol
• Exact Mass: 1789.67
• 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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• 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]4CO)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
• InChI: InChI=1S/C29H38N8O4S.C24H28ClN7O3S.C19H17Cl2N5O3S.C5H12N2.C5H11NO/c1-34-8-10-35(11-9-34)15-21-14-22-27(32-29(33-28(22)42-21)37-7-5-6-19(37)17-38)31-25-16-36(18-30-25)20-12-23(39-2)26(41-4)24(13-20)40-3;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;1-7-4-2-6-3-5-7;7-4-5-2-1-3-6-5/h12-14,16,18-19,38H,5-11,15,17H2,1-4H3,(H,31,32,33);9-11,13-14H,5-8,12H2,1-4H3,(H,27,28,29);4-6,8-9H,7H2,1-3H3,(H,23,24,25);6H,2-5H2,1H3;5-7H,1-4H2/t19-;;;;5-/m0...0/s1
• InChIKey: APBGYHFDZHNDAZ-NMPHCEMXSA-N
• XLogP: 11.69
• TPSA: 333.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1792.46
LogP ≤ 5	11.69
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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167536172) 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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol 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]4CO)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.OC[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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is APBGYHFDZHNDAZ-NMPHCEMXSA-N. The full InChI is InChI=1S/C29H38N8O4S.C24H28ClN7O3S.C19H17Cl2N5O3S.C5H12N2.C5H11NO/c1-34-8-10-35(11-9-34)15-21-14-22-27(32-29(33-28(22)42-21)37-7-5-6-19(37)17-38)31-25-16-36(18-30-25)20-12-23(39-2)26(41-4)24(13-20)40-3;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;1-7-4-2-6-3-5-7;7-4-5-2-1-3-6-5/h12-14,16,18-19,38H,5-11,15,17H2,1-4H3,(H,31,32,33);9-11,13-14H,5-8,12H2,1-4H3,(H,27,28,29);4-6,8-9H,7H2,1-3H3,(H,23,24,25);6H,2-5H2,1H3;5-7H,1-4H2/t19-;;;;5-/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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1792.46 g/mol, XLogP of 11.69, 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]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167536172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).