ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine

C25H28F2N8O2 — CID 142296663

About ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine

ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 142296663) has the molecular formula C25H28F2N8O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• PubChem CID: 142296663
• Molecular Formula: C25H28F2N8O2
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.23
• IUPAC Name: ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• SMILES: CCOC(=O)C1CC2CCC1C2.CNc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cnn(C)c2)c1F
• InChI: InChI=1S/C15H12F2N8.C10H16O2/c1-18-14-10(17)11(7-4-20-25(2)6-7)21-15(22-14)12-9-3-8(16)5-19-13(9)24-23-12;1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-6H,1-2H3,(H,18,21,22)(H,19,23,24);7-9H,2-6H2,1H3
• InChIKey: JGGXRSYLDHEYQL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?

The IUPAC name of ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 142296663) is ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

What is the SMILES notation for ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?

The canonical SMILES for ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is CCOC(=O)C1CC2CCC1C2.CNc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cnn(C)c2)c1F.

What is the InChIKey of ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?

The InChIKey is JGGXRSYLDHEYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N8.C10H16O2/c1-18-14-10(17)11(7-4-20-25(2)6-7)21-15(22-14)12-9-3-8(16)5-19-13(9)24-23-12;1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-6H,1-2H3,(H,18,21,22)(H,19,23,24);7-9H,2-6H2,1H3.

What are the key properties of ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?

ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 510.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 142296663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).