[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C26H25ClFN5O2 — CID 58072877

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 58072877) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
• PubChem CID: 58072877
• Molecular Formula: C26H25ClFN5O2
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.17
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H25ClFN5O2/c1-2-22-19(5-3-16-4-6-23(29)30-13-16)25(32-15-31-22)18-11-20(27)24(21(28)12-18)26(35)33-9-7-17(14-34)8-10-33/h4,6,11-13,15,17,34H,2,7-10,14H2,1H3,(H2,29,30)
• InChIKey: QOMUOLVLUYYLAR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 58072877) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

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

The InChIKey is QOMUOLVLUYYLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-2-22-19(5-3-16-4-6-23(29)30-13-16)25(32-15-31-22)18-11-20(27)24(21(28)12-18)26(35)33-9-7-17(14-34)8-10-33/h4,6,11-13,15,17,34H,2,7-10,14H2,1H3,(H2,29,30).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 493.97 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-chloro-6-fluorophenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).