(2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide

C22H24N8O4S — CID 137363472

About (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide

(2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide (PubChem CID 137363472) has the molecular formula C22H24N8O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
• PubChem CID: 137363472
• Molecular Formula: C22H24N8O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.16
• IUPAC Name: (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4ncsc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C22H24N8O4S/c1-32-14-7-12(8-15(33-2)18(14)34-3)29-9-16(24-10-29)26-22-27-20(17-21(28-22)35-11-25-17)30-6-4-5-13(30)19(23)31/h7-11,13H,4-6H2,1-3H3,(H2,23,31)(H,26,27,28)/t13-/m0/s1
• InChIKey: BYNVJLKFXHAOFQ-ZDUSSCGKSA-N
• XLogP: 2.50
• TPSA: 142.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide (CID 137363472) is (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4ncsc4n3)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?

The InChIKey is BYNVJLKFXHAOFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N8O4S/c1-32-14-7-12(8-15(33-2)18(14)34-3)29-9-16(24-10-29)26-22-27-20(17-21(28-22)35-11-25-17)30-6-4-5-13(30)19(23)31/h7-11,13H,4-6H2,1-3H3,(H2,23,31)(H,26,27,28)/t13-/m0/s1.

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

(2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).