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

C28H33N7O4S — CID 167426709

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

1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol (PubChem CID 167426709) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol
• PubChem CID: 167426709
• Molecular Formula: C28H33N7O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol
• SMILES: CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCC2)CC1
• InChI: InChI=1S/C28H33N7O4S/c1-27(19-36)10-13-34(14-11-27)23-15-25(30-16-20(23)5-9-28(37)7-2-8-28)32-24-6-12-29-26(33-24)21-17-31-35(18-21)40(38,39)22-3-4-22/h6,12,15-18,22,36-37H,2-4,7-8,10-11,13-14,19H2,1H3,(H,29,30,32,33)
• InChIKey: GOJRZJQSOSLSJA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 146.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.68
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 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol?

The IUPAC name of 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol (CID 167426709) is 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol.

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

The canonical SMILES for 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol is CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCC2)CC1.

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

The InChIKey is GOJRZJQSOSLSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-27(19-36)10-13-34(14-11-27)23-15-25(30-16-20(23)5-9-28(37)7-2-8-28)32-24-6-12-29-26(33-24)21-17-31-35(18-21)40(38,39)22-3-4-22/h6,12,15-18,22,36-37H,2-4,7-8,10-11,13-14,19H2,1H3,(H,29,30,32,33).

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

1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol has a molecular weight of 563.68 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclobutan-1-ol is sourced from PubChem (CID 167426709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).