[(2R)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C22H25N7O4S — CID 142497900

About [(2R)-1-[7-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2R)-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 142497900) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2R)-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: [(2R)-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: 142497900
• Molecular Formula: C22H25N7O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.17
• IUPAC Name: [(2R)-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(N4CCC[C@@H]4CO)nc4scnc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C22H25N7O4S/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/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27)/t13-/m1/s1
• InChIKey: JYEMYAJPZOTEEM-CYBMUJFWSA-N
• XLogP: 3.00
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R)-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 [(2R)-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 142497900) is [(2R)-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 [(2R)-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 [(2R)-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(N4CCC[C@@H]4CO)nc4scnc34)c2)cc(OC)c1OC.

What is the InChIKey of [(2R)-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 JYEMYAJPZOTEEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N7O4S/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/h7-9,11-13,30H,4-6,10H2,1-3H3,(H,25,26,27)/t13-/m1/s1.

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

[(2R)-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 483.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-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 142497900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).