(2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C29H36N8O5S — CID 142498664

About (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498664) has the molecular formula C29H36N8O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498664
• Molecular Formula: C29H36N8O5S
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.25
• IUPAC Name: (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCC(O)CC5)cc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H36N8O5S/c1-40-22-11-17(12-23(41-2)25(22)42-3)36-15-24(31-16-36)32-27-20-13-19(14-35-9-6-18(38)7-10-35)43-28(20)34-29(33-27)37-8-4-5-21(37)26(30)39/h11-13,15-16,18,21,38H,4-10,14H2,1-3H3,(H2,30,39)(H,32,33,34)/t21-/m0/s1
• InChIKey: UXDLLTCBTNNPJS-NRFANRHFSA-N
• XLogP: 3.06
• TPSA: 153.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498664) is (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCC(O)CC5)cc34)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UXDLLTCBTNNPJS-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36N8O5S/c1-40-22-11-17(12-23(41-2)25(22)42-3)36-15-24(31-16-36)32-27-20-13-19(14-35-9-6-18(38)7-10-35)43-28(20)34-29(33-27)37-8-4-5-21(37)26(30)39/h11-13,15-16,18,21,38H,4-10,14H2,1-3H3,(H2,30,39)(H,32,33,34)/t21-/m0/s1.

What are the key properties of (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 608.73 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[(4-hydroxypiperidin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).