[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

C30H35FN10O3S — CID 167426786

About [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 167426786) has the molecular formula C30H35FN10O3S and a molecular weight of 634.74 g/mol. Its IUPAC name is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
• PubChem CID: 167426786
• Molecular Formula: C30H35FN10O3S
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.26
• IUPAC Name: [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
• SMILES: CN(C)CCn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(F)(CO)CC2)cn1
• InChI: InChI=1S/C30H35FN10O3S/c1-38(2)13-14-40-19-22(16-34-40)3-4-23-17-33-28(15-26(23)39-11-8-30(31,21-42)9-12-39)36-27-7-10-32-29(37-27)24-18-35-41(20-24)45(43,44)25-5-6-25/h7,10,15-20,25,42H,5-6,8-9,11-14,21H2,1-2H3,(H,32,33,36,37)
• InChIKey: RILZBMBCIYHDMP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	2.28
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-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?

The IUPAC name of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (CID 167426786) is [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.

What is the SMILES notation for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?

The canonical SMILES for [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is CN(C)CCn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(F)(CO)CC2)cn1.

What is the InChIKey of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?

The InChIKey is RILZBMBCIYHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN10O3S/c1-38(2)13-14-40-19-22(16-34-40)3-4-23-17-33-28(15-26(23)39-11-8-30(31,21-42)9-12-39)36-27-7-10-32-29(37-27)24-18-35-41(20-24)45(43,44)25-5-6-25/h7,10,15-20,25,42H,5-6,8-9,11-14,21H2,1-2H3,(H,32,33,36,37).

What are the key properties of [1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?

[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 634.74 g/mol, XLogP of 2.28, 10 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-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 167426786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).