[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

C29H30F3N5O3 — CID 58072548

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (PubChem CID 58072548) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
• PubChem CID: 58072548
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H30F3N5O3/c1-4-23-21(8-5-18-6-10-25(33)34-16-18)26(36-17-35-23)19-7-9-22(24(15-19)40-29(30,31)32)27(38)37-13-11-20(12-14-37)28(2,3)39/h6-7,9-10,15-17,20,39H,4,11-14H2,1-3H3,(H2,33,34)
• InChIKey: SJFICUNHWBGPBT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (CID 58072548) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?

The InChIKey is SJFICUNHWBGPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-4-23-21(8-5-18-6-10-25(33)34-16-18)26(36-17-35-23)19-7-9-22(24(15-19)40-29(30,31)32)27(38)37-13-11-20(12-14-37)28(2,3)39/h6-7,9-10,15-17,20,39H,4,11-14H2,1-3H3,(H2,33,34).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone has a molecular weight of 553.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).