5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C44H51ClN14O8S2 — CID 167596393

About 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 167596393) has the molecular formula C44H51ClN14O8S2 and a molecular weight of 1003.57 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167596393
• Molecular Formula: C44H51ClN14O8S2
• Molecular Weight: 1003.57 g/mol
• Exact Mass: 1002.31
• IUPAC Name: 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4scnc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4scnc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
• InChI: InChI=1S/C22H25N7O4S.C17H15ClN6O3S.C5H11NO/c1-31-15-7-14(8-16(32-2)19(15)33-3)28-9-17(23-11-28)25-20-18-21(34-12-24-18)27-22(26-20)29-6-4-5-13(29)10-30;1-25-10-4-9(5-11(26-2)14(10)27-3)24-6-12(19-7-24)21-15-13-16(28-8-20-13)23-17(18)22-15;7-4-5-2-1-3-6-5/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27);4-8H,1-3H3,(H,21,22,23);5-7H,1-4H2/t13-;;5-/m0.0/s1
• InChIKey: JCWDQABYVJRVCW-WDXSOXSKSA-N
• XLogP: 6.43
• TPSA: 248.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 167596393) is 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4scnc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4scnc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1.

What is the InChIKey of 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The InChIKey is JCWDQABYVJRVCW-WDXSOXSKSA-N. The full InChI is InChI=1S/C22H25N7O4S.C17H15ClN6O3S.C5H11NO/c1-31-15-7-14(8-16(32-2)19(15)33-3)28-9-17(23-11-28)25-20-18-21(34-12-24-18)27-22(26-20)29-6-4-5-13(29)10-30;1-25-10-4-9(5-11(26-2)14(10)27-3)24-6-12(19-7-24)21-15-13-16(28-8-20-13)23-17(18)22-15;7-4-5-2-1-3-6-5/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27);4-8H,1-3H3,(H,21,22,23);5-7H,1-4H2/t13-;;5-/m0.0/s1.

What are the key properties of 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1003.57 g/mol, XLogP of 6.43, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167596393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).