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

C27H29FN6O — CID 58072697

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H29FN6O/c1-3-24-22(7-4-18-5-9-25(29)30-15-18)26(33-17-32-24)20-6-8-21(23(28)14-20)27(35)31-16-19-10-12-34(2)13-11-19/h5-6,8-9,14-15,17,19H,3,10-13,16H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyFKGZNGYHECPQSP-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.29
Rot. Bonds5

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

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 58072697) has the molecular formula C27H29FN6O and a molecular weight of 472.57 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)methyl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
PubChem CID58072697
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H29FN6O/c1-3-24-22(7-4-18-5-9-25(29)30-15-18)26(33-17-32-24)20-6-8-21(23(28)14-20)27(35)31-16-19-10-12-34(2)13-11-19/h5-6,8-9,14-15,17,19H,3,10-13,16H2,1-2H3,(H2,29,30)(H,31,35)
InChIKeyFKGZNGYHECPQSP-UHFFFAOYSA-N
XLogP3.29
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.29
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)methyl]benzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 58072697) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]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)methyl]benzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide is CCc1ncnc(-c2ccc(C(=O)NCC3CCN(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)methyl]benzamide?
The InChIKey is FKGZNGYHECPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-3-24-22(7-4-18-5-9-25(29)30-15-18)26(33-17-32-24)20-6-8-21(23(28)14-20)27(35)31-16-19-10-12-34(2)13-11-19/h5-6,8-9,14-15,17,19H,3,10-13,16H2,1-2H3,(H2,29,30)(H,31,35).
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)methyl]benzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 3.29, 5 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)methyl]benzamide is sourced from PubChem (CID 58072697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).