[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C32H37N9O4S — CID 167426635

About [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-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-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426635) has the molecular formula C32H37N9O4S and a molecular weight of 643.77 g/mol. Its IUPAC name is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-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-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
• PubChem CID: 167426635
• Molecular Formula: C32H37N9O4S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.27
• IUPAC Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-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(CC3CCOC3)c2)CC1
• InChI: InChI=1S/C32H37N9O4S/c1-32(22-42)8-11-39(12-9-32)28-14-30(34-16-25(28)3-2-23-15-35-40(18-23)19-24-7-13-45-21-24)37-29-6-10-33-31(38-29)26-17-36-41(20-26)46(43,44)27-4-5-27/h6,10,14-18,20,24,27,42H,4-5,7-9,11-13,19,21-22H2,1H3,(H,33,34,37,38)
• InChIKey: ZAAKKOGJGARHIG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 153.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(oxolan-3-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-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426635) is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-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-(oxolan-3-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-(oxolan-3-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(CC3CCOC3)c2)CC1.

What is the InChIKey of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?

The InChIKey is ZAAKKOGJGARHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O4S/c1-32(22-42)8-11-39(12-9-32)28-14-30(34-16-25(28)3-2-23-15-35-40(18-23)19-24-7-13-45-21-24)37-29-6-10-33-31(38-29)26-17-36-41(20-26)46(43,44)27-4-5-27/h6,10,14-18,20,24,27,42H,4-5,7-9,11-13,19,21-22H2,1H3,(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-(oxolan-3-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-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 643.77 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-(oxolan-3-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).