4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C26H27FN6O — CID 58072963

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H27FN6O/c1-3-23-21(7-4-17-5-9-24(28)29-15-17)25(31-16-30-23)18-6-8-20(22(27)14-18)26(34)32-19-10-12-33(2)13-11-19/h5-6,8-9,14-16,19H,3,10-13H2,1-2H3,(H2,28,29)(H,32,34)
InChIKeyDYQSVKFHWZYEPO-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.05
Rot. Bonds4

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58072963) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58072963
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H27FN6O/c1-3-23-21(7-4-17-5-9-24(28)29-15-17)25(31-16-30-23)18-6-8-20(22(27)14-18)26(34)32-19-10-12-33(2)13-11-19/h5-6,8-9,14-16,19H,3,10-13H2,1-2H3,(H2,28,29)(H,32,34)
InChIKeyDYQSVKFHWZYEPO-UHFFFAOYSA-N
XLogP3.05
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 58072963) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DYQSVKFHWZYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-3-23-21(7-4-17-5-9-24(28)29-15-17)25(31-16-30-23)18-6-8-20(22(27)14-18)26(34)32-19-10-12-33(2)13-11-19/h5-6,8-9,14-16,19H,3,10-13H2,1-2H3,(H2,28,29)(H,32,34).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 458.54 g/mol, XLogP of 3.05, 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-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58072963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).