2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine

C26H26FN9O — CID 171762914

About 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine

2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine (PubChem CID 171762914) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine.

Molecular Properties

• Compound Name: 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine
• PubChem CID: 171762914
• Molecular Formula: C26H26FN9O
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C)cc4N(C)C)c(F)c3)c2n1
• InChI: InChI=1S/C26H26FN9O/c1-15-9-21(34(2)3)36(33-15)20-8-5-16(10-19(20)27)13-35-25-18(12-31-35)11-28-24(32-25)22-23(17-6-7-17)29-14-30-26(22)37-4/h5,8-12,14,17H,6-7,13H2,1-4H3
• InChIKey: JXBAVVKCJSCMTN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 99.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine?

The IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine (CID 171762914) is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine.

What is the SMILES notation for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine?

The canonical SMILES for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C)cc4N(C)C)c(F)c3)c2n1.

What is the InChIKey of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine?

The InChIKey is JXBAVVKCJSCMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-15-9-21(34(2)3)36(33-15)20-8-5-16(10-19(20)27)13-35-25-18(12-31-35)11-28-24(32-25)22-23(17-6-7-17)29-14-30-26(22)37-4/h5,8-12,14,17H,6-7,13H2,1-4H3.

What are the key properties of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine?

2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine has a molecular weight of 499.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine is sourced from PubChem (CID 171762914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).