2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile

C27H25FN8 — CID 118488990

About 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile

2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile (PubChem CID 118488990) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile
• PubChem CID: 118488990
• Molecular Formula: C27H25FN8
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.22
• IUPAC Name: 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile
• SMILES: Cc1cc(C)n(Cc2ccc(Cn3cc4c(NCc5c(C#N)ccc(C)c5F)ncnc4n3)cc2)n1
• InChI: InChI=1S/C27H25FN8/c1-17-4-9-22(11-29)23(25(17)28)12-30-26-24-15-35(34-27(24)32-16-31-26)13-20-5-7-21(8-6-20)14-36-19(3)10-18(2)33-36/h4-10,15-16H,12-14H2,1-3H3,(H,30,31,32,34)
• InChIKey: WCRJWTXCFAUGQS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile?

The IUPAC name of 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile (CID 118488990) is 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile.

What is the SMILES notation for 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile?

The canonical SMILES for 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile is Cc1cc(C)n(Cc2ccc(Cn3cc4c(NCc5c(C#N)ccc(C)c5F)ncnc4n3)cc2)n1.

What is the InChIKey of 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile?

The InChIKey is WCRJWTXCFAUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8/c1-17-4-9-22(11-29)23(25(17)28)12-30-26-24-15-35(34-27(24)32-16-31-26)13-20-5-7-21(8-6-20)14-36-19(3)10-18(2)33-36/h4-10,15-16H,12-14H2,1-3H3,(H,30,31,32,34).

What are the key properties of 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile?

2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile has a molecular weight of 480.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 118488990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).