[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol

C26H27N9O3S — CID 167427028

About [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 167427028) has the molecular formula C26H27N9O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
• PubChem CID: 167427028
• Molecular Formula: C26H27N9O3S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.20
• IUPAC Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
• SMILES: Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(CO)C2)cn1
• InChI: InChI=1S/C26H27N9O3S/c1-33-14-18(11-29-33)2-3-20-12-28-25(10-23(20)34-9-7-19(15-34)17-36)31-24-6-8-27-26(32-24)21-13-30-35(16-21)39(37,38)22-4-5-22/h6,8,10-14,16,19,22,36H,4-5,7,9,15,17H2,1H3,(H,27,28,31,32)
• InChIKey: IYDNARSQSSUKFH-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
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 [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?

The IUPAC name of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol (CID 167427028) is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol.

What is the SMILES notation for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?

The canonical SMILES for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol is Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(CO)C2)cn1.

What is the InChIKey of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?

The InChIKey is IYDNARSQSSUKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3S/c1-33-14-18(11-29-33)2-3-20-12-28-25(10-23(20)34-9-7-19(15-34)17-36)31-24-6-8-27-26(32-24)21-13-30-35(16-21)39(37,38)22-4-5-22/h6,8,10-14,16,19,22,36H,4-5,7,9,15,17H2,1H3,(H,27,28,31,32).

What are the key properties of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 545.63 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 167427028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).