N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O — CID 118482114

About N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482114) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118482114
• Molecular Formula: C28H28FN7O
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1ccc(C2CC2)c(CNc2ncnc3nn(Cc4ccc(Cn5cc(C)cn5)cc4)cc23)c1F
• InChI: InChI=1S/C28H28FN7O/c1-18-11-33-35(13-18)14-19-3-5-20(6-4-19)15-36-16-24-27(31-17-32-28(24)34-36)30-12-23-22(21-7-8-21)9-10-25(37-2)26(23)29/h3-6,9-11,13,16-17,21H,7-8,12,14-15H2,1-2H3,(H,30,31,32,34)
• InChIKey: DOYYVNQJGDNMNK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482114) is N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(C2CC2)c(CNc2ncnc3nn(Cc4ccc(Cn5cc(C)cn5)cc4)cc23)c1F.

What is the InChIKey of N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is DOYYVNQJGDNMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-18-11-33-35(13-18)14-19-3-5-20(6-4-19)15-36-16-24-27(31-17-32-28(24)34-36)30-12-23-22(21-7-8-21)9-10-25(37-2)26(23)29/h3-6,9-11,13,16-17,21H,7-8,12,14-15H2,1-2H3,(H,30,31,32,34).

What are the key properties of N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 497.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-cyclopropyl-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).