3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol

C28H33N7O5S — CID 167426670

About 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol

3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol (PubChem CID 167426670) has the molecular formula C28H33N7O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol
• PubChem CID: 167426670
• Molecular Formula: C28H33N7O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol
• SMILES: CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCOC2)CC1
• InChI: InChI=1S/C28H33N7O5S/c1-27(18-36)7-11-34(12-8-27)23-14-25(30-15-20(23)4-6-28(37)9-13-40-19-28)32-24-5-10-29-26(33-24)21-16-31-35(17-21)41(38,39)22-2-3-22/h5,10,14-17,22,36-37H,2-3,7-9,11-13,18-19H2,1H3,(H,29,30,32,33)
• InChIKey: CGSUEBGRFFOWMF-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 155.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol?

The IUPAC name of 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol (CID 167426670) is 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol.

What is the SMILES notation for 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol?

The canonical SMILES for 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol is CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCOC2)CC1.

What is the InChIKey of 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol?

The InChIKey is CGSUEBGRFFOWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-27(18-36)7-11-34(12-8-27)23-14-25(30-15-20(23)4-6-28(37)9-13-40-19-28)32-24-5-10-29-26(33-24)21-16-31-35(17-21)41(38,39)22-2-3-22/h5,10,14-17,22,36-37H,2-3,7-9,11-13,18-19H2,1H3,(H,29,30,32,33).

What are the key properties of 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol?

3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol has a molecular weight of 579.68 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]oxolan-3-ol is sourced from PubChem (CID 167426670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).