[(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C28H35N7O4S — CID 137363236

About [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363236) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363236
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCCC5)cc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H35N7O4S/c1-37-22-11-19(12-23(38-2)25(22)39-3)34-15-24(29-17-34)30-26-21-13-20(14-33-8-4-5-9-33)40-27(21)32-28(31-26)35-10-6-7-18(35)16-36/h11-13,15,17-18,36H,4-10,14,16H2,1-3H3,(H,30,31,32)/t18-/m0/s1
• InChIKey: LGJXAROUZNSTDP-SFHVURJKSA-N
• XLogP: 4.20
• TPSA: 110.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 137363236) is [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCCC5)cc34)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is LGJXAROUZNSTDP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-37-22-11-19(12-23(38-2)25(22)39-3)34-15-24(29-17-34)30-26-21-13-20(14-33-8-4-5-9-33)40-27(21)32-28(31-26)35-10-6-7-18(35)16-36/h11-13,15,17-18,36H,4-10,14,16H2,1-3H3,(H,30,31,32)/t18-/m0/s1.

What are the key properties of [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 565.70 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[6-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).