[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol

C53H54BClN10O12S2 — CID 167646061

About [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol

[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 167646061) has the molecular formula C53H54BClN10O12S2 and a molecular weight of 1133.47 g/mol. Its IUPAC name is [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

• Compound Name: [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol
• PubChem CID: 167646061
• Molecular Formula: C53H54BClN10O12S2
• Molecular Weight: 1133.47 g/mol
• Exact Mass: 1132.31
• IUPAC Name: [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol
• SMILES: C.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CO)cc34)c2)cc(OC)c1OC.COc1cccc(-c2nc(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)c3cc(CO)sc3n2)c1.O=Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C26H25N5O5S.C19H18ClN5O4S.C7H7BO3.CH4/c1-33-17-7-5-6-15(8-17)24-29-25(19-11-18(13-32)37-26(19)30-24)28-22-12-31(14-27-22)16-9-20(34-2)23(36-4)21(10-16)35-3;1-27-13-4-10(5-14(28-2)16(13)29-3)25-7-15(21-9-25)22-17-12-6-11(8-26)30-18(12)24-19(20)23-17;9-5-6-2-1-3-7(4-6)8(10)11;/h5-12,14,32H,13H2,1-4H3,(H,28,29,30);4-7,9,26H,8H2,1-3H3,(H,22,23,24);1-5,10-11H;1H4
• InChIKey: PWTIZXLVSVRASS-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 273.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1133.47
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol?

The IUPAC name of [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol (CID 167646061) is [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol.

What is the SMILES notation for [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol?

The canonical SMILES for [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol is C.COc1cc(-n2cnc(Nc3nc(Cl)nc4sc(CO)cc34)c2)cc(OC)c1OC.COc1cccc(-c2nc(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)c3cc(CO)sc3n2)c1.O=Cc1cccc(B(O)O)c1.

What is the InChIKey of [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol?

The InChIKey is PWTIZXLVSVRASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S.C19H18ClN5O4S.C7H7BO3.CH4/c1-33-17-7-5-6-15(8-17)24-29-25(19-11-18(13-32)37-26(19)30-24)28-22-12-31(14-27-22)16-9-20(34-2)23(36-4)21(10-16)35-3;1-27-13-4-10(5-14(28-2)16(13)29-3)25-7-15(21-9-25)22-17-12-6-11(8-26)30-18(12)24-19(20)23-17;9-5-6-2-1-3-7(4-6)8(10)11;/h5-12,14,32H,13H2,1-4H3,(H,28,29,30);4-7,9,26H,8H2,1-3H3,(H,22,23,24);1-5,10-11H;1H4.

What are the key properties of [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol?

[2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 1133.47 g/mol, XLogP of 8.42, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol;(3-formylphenyl)boronic acid;methane;[2-(3-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 167646061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).