[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C32H37N9O5S — CID 167426873

About [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426873) has the molecular formula C32H37N9O5S and a molecular weight of 659.77 g/mol. Its IUPAC name is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
• PubChem CID: 167426873
• Molecular Formula: C32H37N9O5S
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.26
• IUPAC Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
• SMILES: CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(CC3COCCO3)c2)CC1
• InChI: InChI=1S/C32H37N9O5S/c1-32(22-42)7-10-39(11-8-32)28-14-30(34-16-24(28)3-2-23-15-35-40(18-23)20-26-21-45-12-13-46-26)37-29-6-9-33-31(38-29)25-17-36-41(19-25)47(43,44)27-4-5-27/h6,9,14-19,26-27,42H,4-5,7-8,10-13,20-22H2,1H3,(H,33,34,37,38)
• InChIKey: JEQFUNNCXPQZSP-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 162.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The IUPAC name of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426873) is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

What is the SMILES notation for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The canonical SMILES for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(CC3COCCO3)c2)CC1.

What is the InChIKey of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The InChIKey is JEQFUNNCXPQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O5S/c1-32(22-42)7-10-39(11-8-32)28-14-30(34-16-24(28)3-2-23-15-35-40(18-23)20-26-21-45-12-13-46-26)37-29-6-9-33-31(38-29)25-17-36-41(19-25)47(43,44)27-4-5-27/h6,9,14-19,26-27,42H,4-5,7-8,10-13,20-22H2,1H3,(H,33,34,37,38).

What are the key properties of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 659.77 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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-[1-(1,4-dioxan-2-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).