6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide

C₂₄H₂₄FN₇O₃ — CID 167248113

About 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide

6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide (PubChem CID 167248113) has the molecular formula C₂₄H₂₄FN₇O₃ and a molecular weight of 477.50 g/mol. Its IUPAC name is 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
• PubChem CID: 167248113
• Molecular Formula: C₂₄H₂₄FN₇O₃
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.19
• IUPAC Name: 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
• InChI: InChI=1S/C24H24FN7O3/c1-3-19(33)32-10-4-5-16(12-32)31-23(34)21-20(22(26)29-13-28-21)15-6-7-18(17(25)11-15)35-24-27-9-8-14(2)30-24/h3,6-9,11,13,16H,1,4-5,10,12H2,2H3,(H,31,34)(H2,26,28,29)
• InChIKey: GTTPJBKOFHLRSN-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?

The IUPAC name of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide (CID 167248113) is 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.

What is the InChIKey of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?

The InChIKey is GTTPJBKOFHLRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-3-19(33)32-10-4-5-16(12-32)31-23(34)21-20(22(26)29-13-28-21)15-6-7-18(17(25)11-15)35-24-27-9-8-14(2)30-24/h3,6-9,11,13,16H,1,4-5,10,12H2,2H3,(H,31,34)(H2,26,28,29).

What are the key properties of 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide?

6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 167248113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167248113 — identifiers, structure, computed properties (public domain)

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