3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol

C27H30FN9O3S — CID 167427469

About 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol

3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 167427469) has the molecular formula C27H30FN9O3S and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
• PubChem CID: 167427469
• Molecular Formula: C27H30FN9O3S
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
• SMILES: CC(C)(CO)CNc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C#Cc1cnn(CCF)c1
• InChI: InChI=1S/C27H30FN9O3S/c1-27(2,18-38)17-31-23-11-25(30-13-20(23)4-3-19-12-32-36(15-19)10-8-28)34-24-7-9-29-26(35-24)21-14-33-37(16-21)41(39,40)22-5-6-22/h7,9,11-16,22,38H,5-6,8,10,17-18H2,1-2H3,(H2,29,30,31,34,35)
• InChIKey: GYYISQAYGWPUOH-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
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 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol (CID 167427469) is 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C#Cc1cnn(CCF)c1.

What is the InChIKey of 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?

The InChIKey is GYYISQAYGWPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O3S/c1-27(2,18-38)17-31-23-11-25(30-13-20(23)4-3-19-12-32-36(15-19)10-8-28)34-24-7-9-29-26(35-24)21-14-33-37(16-21)41(39,40)22-5-6-22/h7,9,11-16,22,38H,5-6,8,10,17-18H2,1-2H3,(H2,29,30,31,34,35).

What are the key properties of 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol?

3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 579.66 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 167427469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).