2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C46H53ClN12O8S2 — CID 167600379

About 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167600379) has the molecular formula C46H53ClN12O8S2 and a molecular weight of 1001.59 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167600379
• Molecular Formula: C46H53ClN12O8S2
• Molecular Weight: 1001.59 g/mol
• Exact Mass: 1000.32
• IUPAC Name: 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4ccsc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4ccsc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1
• InChI: InChI=1S/C23H26N6O4S.C18H16ClN5O3S.C5H11NO/c1-31-17-9-15(10-18(32-2)20(17)33-3)28-11-19(24-13-28)26-22-21-16(6-8-34-21)25-23(27-22)29-7-4-5-14(29)12-30;1-25-12-6-10(7-13(26-2)15(12)27-3)24-8-14(20-9-24)22-17-16-11(4-5-28-16)21-18(19)23-17;7-4-5-2-1-3-6-5/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27);4-9H,1-3H3,(H,21,22,23);5-7H,1-4H2/t14-;;5-/m1.1/s1
• InChIKey: JQKICNBJGBHQLD-XEKHIUTLSA-N
• XLogP: 7.64
• TPSA: 222.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.59
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 167600379) is 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4ccsc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4ccsc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1.

What is the InChIKey of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is JQKICNBJGBHQLD-XEKHIUTLSA-N. The full InChI is InChI=1S/C23H26N6O4S.C18H16ClN5O3S.C5H11NO/c1-31-17-9-15(10-18(32-2)20(17)33-3)28-11-19(24-13-28)26-22-21-16(6-8-34-21)25-23(27-22)29-7-4-5-14(29)12-30;1-25-12-6-10(7-13(26-2)15(12)27-3)24-8-14(20-9-24)22-17-16-11(4-5-28-16)21-18(19)23-17;7-4-5-2-1-3-6-5/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27);4-9H,1-3H3,(H,21,22,23);5-7H,1-4H2/t14-;;5-/m1.1/s1.

What are the key properties of 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1001.59 g/mol, XLogP of 7.64, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167600379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).