[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

C28H33N7O3S2 — CID 167427198

About [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167427198) has the molecular formula C28H33N7O3S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
• PubChem CID: 167427198
• Molecular Formula: C28H33N7O3S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.21
• IUPAC Name: [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(C#CC4CCSC4)cn3)n2)cn1
• InChI: InChI=1S/C28H33N7O3S2/c36-17-19-2-5-23(6-3-19)32-25-13-27(30-14-21(25)4-1-20-10-12-39-18-20)33-26-9-11-29-28(34-26)22-15-31-35(16-22)40(37,38)24-7-8-24/h9,11,13-16,19-20,23-24,36H,2-3,5-8,10,12,17-18H2,(H2,29,30,32,33,34)
• InChIKey: LJLDFLKENLKIPL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The IUPAC name of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167427198) is [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol.

What is the SMILES notation for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The canonical SMILES for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CO)CC4)c(C#CC4CCSC4)cn3)n2)cn1.

What is the InChIKey of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

The InChIKey is LJLDFLKENLKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S2/c36-17-19-2-5-23(6-3-19)32-25-13-27(30-14-21(25)4-1-20-10-12-39-18-20)33-26-9-11-29-28(34-26)22-15-31-35(16-22)40(37,38)24-7-8-24/h9,11,13-16,19-20,23-24,36H,2-3,5-8,10,12,17-18H2,(H2,29,30,32,33,34).

What are the key properties of [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol?

[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 579.75 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(thiolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167427198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).