[4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C20H27IN8S — CID 135224269

About [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 135224269) has the molecular formula C20H27IN8S and a molecular weight of 538.46 g/mol. Its IUPAC name is [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• PubChem CID: 135224269
• Molecular Formula: C20H27IN8S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.11
• IUPAC Name: [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• SMILES: C[C@H](Nc1nc(Nc2cnn(C3CCN(C)CC3)c2)nc2c1ccn2SI)C1CC1
• InChI: InChI=1S/C20H27IN8S/c1-13(14-3-4-14)23-18-17-7-10-29(30-21)19(17)26-20(25-18)24-15-11-22-28(12-15)16-5-8-27(2)9-6-16/h7,10-14,16H,3-6,8-9H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1
• InChIKey: HBBJQEDBXQZAPW-ZDUSSCGKSA-N
• XLogP: 4.69
• TPSA: 75.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The IUPAC name of [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 135224269) is [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

What is the SMILES notation for [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The canonical SMILES for [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is C[C@H](Nc1nc(Nc2cnn(C3CCN(C)CC3)c2)nc2c1ccn2SI)C1CC1.

What is the InChIKey of [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The InChIKey is HBBJQEDBXQZAPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27IN8S/c1-13(14-3-4-14)23-18-17-7-10-29(30-21)19(17)26-20(25-18)24-15-11-22-28(12-15)16-5-8-27(2)9-6-16/h7,10-14,16H,3-6,8-9H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1.

What are the key properties of [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

[4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 538.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 135224269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).