[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C40H40N14O2S — CID 142498467

About [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498467) has the molecular formula C40H40N14O2S and a molecular weight of 780.92 g/mol. Its IUPAC name is [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498467
• Molecular Formula: C40H40N14O2S
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.32
• IUPAC Name: [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: Cc1csc2c(Nc3cn(-c4ccccc4)c(C(O)[C@@H]4CCCN4c4nc(Nc5cn(-c6cccnc6)cn5)c5cccn5n4)n3)nc(N3CCC[C@H]3CO)nc12
• InChI: InChI=1S/C40H40N14O2S/c1-25-23-57-35-33(25)46-39(51-16-6-12-28(51)22-55)48-37(35)44-32-21-53(26-9-3-2-4-10-26)38(45-32)34(56)29-13-7-17-52(29)40-47-36(30-14-8-18-54(30)49-40)43-31-20-50(24-42-31)27-11-5-15-41-19-27/h2-5,8-11,14-15,18-21,23-24,28-29,34,55-56H,6-7,12-13,16-17,22H2,1H3,(H,43,47,49)(H,44,46,48)/t28-,29-,34?/m0/s1
• InChIKey: OXJZMJSJCJQEGB-DQEQZOJSSA-N
• XLogP: 5.96
• TPSA: 175.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498467) is [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is Cc1csc2c(Nc3cn(-c4ccccc4)c(C(O)[C@@H]4CCCN4c4nc(Nc5cn(-c6cccnc6)cn5)c5cccn5n4)n3)nc(N3CCC[C@H]3CO)nc12.

What is the InChIKey of [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is OXJZMJSJCJQEGB-DQEQZOJSSA-N. The full InChI is InChI=1S/C40H40N14O2S/c1-25-23-57-35-33(25)46-39(51-16-6-12-28(51)22-55)48-37(35)44-32-21-53(26-9-3-2-4-10-26)38(45-32)34(56)29-13-7-17-52(29)40-47-36(30-14-8-18-54(30)49-40)43-31-20-50(24-42-31)27-11-5-15-41-19-27/h2-5,8-11,14-15,18-21,23-24,28-29,34,55-56H,6-7,12-13,16-17,22H2,1H3,(H,43,47,49)(H,44,46,48)/t28-,29-,34?/m0/s1.

What are the key properties of [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 780.92 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1-phenylimidazol-2-yl]-[(2S)-1-[4-[(1-pyridin-3-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).