1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol

C28H28N8O3S — CID 167426804

About 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol (PubChem CID 167426804) has the molecular formula C28H28N8O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
• PubChem CID: 167426804
• Molecular Formula: C28H28N8O3S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
• SMILES: CC1(O)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cccnc2)CC1
• InChI: InChI=1S/C28H28N8O3S/c1-28(37)9-13-35(14-10-28)24-15-26(31-17-21(24)5-4-20-3-2-11-29-16-20)33-25-8-12-30-27(34-25)22-18-32-36(19-22)40(38,39)23-6-7-23/h2-3,8,11-12,15-19,23,37H,6-7,9-10,13-14H2,1H3,(H,30,31,33,34)
• InChIKey: GJLSPVLIHLZHEJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
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 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol (CID 167426804) is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cccnc2)CC1.

What is the InChIKey of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?

The InChIKey is GJLSPVLIHLZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3S/c1-28(37)9-13-35(14-10-28)24-15-26(31-17-21(24)5-4-20-3-2-11-29-16-20)33-25-8-12-30-27(34-25)22-18-32-36(19-22)40(38,39)23-6-7-23/h2-3,8,11-12,15-19,23,37H,6-7,9-10,13-14H2,1H3,(H,30,31,33,34).

What are the key properties of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol has a molecular weight of 556.65 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167426804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).