1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol

C29H37N7O5S — CID 137363147

About 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol

1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol (PubChem CID 137363147) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol
• PubChem CID: 137363147
• Molecular Formula: C29H37N7O5S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.26
• IUPAC Name: 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCC(O)CC5)cc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H37N7O5S/c1-39-23-11-19(12-24(40-2)26(23)41-3)35-15-25(30-17-35)31-27-22-13-21(14-34-9-6-20(38)7-10-34)42-28(22)33-29(32-27)36-8-4-5-18(36)16-37/h11-13,15,17-18,20,37-38H,4-10,14,16H2,1-3H3,(H,31,32,33)/t18-/m0/s1
• InChIKey: IYSPZYUSXZVZGJ-SFHVURJKSA-N
• XLogP: 3.56
• TPSA: 130.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol (CID 137363147) is 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol.

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

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

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

The InChIKey is IYSPZYUSXZVZGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-39-23-11-19(12-24(40-2)26(23)41-3)35-15-25(30-17-35)31-27-22-13-21(14-34-9-6-20(38)7-10-34)42-28(22)33-29(32-27)36-8-4-5-18(36)16-37/h11-13,15,17-18,20,37-38H,4-10,14,16H2,1-3H3,(H,31,32,33)/t18-/m0/s1.

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

1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol has a molecular weight of 595.73 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-6-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 137363147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).