2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide

C25H29N9O2 — CID 154584246

About 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide

2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide (PubChem CID 154584246) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide
• PubChem CID: 154584246
• Molecular Formula: C25H29N9O2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.24
• IUPAC Name: 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C#N)c(C)c1-c1cnn(C(C)C(=O)N(C)C)c1
• InChI: InChI=1S/C25H29N9O2/c1-13-17(9-26)8-19(15(3)34-24-21(14(2)31-34)23(27)28-12-29-24)22(36-7)20(13)18-10-30-33(11-18)16(4)25(35)32(5)6/h8,10-12,15-16H,1-7H3,(H2,27,28,29)
• InChIKey: NSJFMSWSDGUXPY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 140.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The IUPAC name of 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide (CID 154584246) is 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C#N)c(C)c1-c1cnn(C(C)C(=O)N(C)C)c1.

What is the InChIKey of 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The InChIKey is NSJFMSWSDGUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-13-17(9-26)8-19(15(3)34-24-21(14(2)31-34)23(27)28-12-29-24)22(36-7)20(13)18-10-30-33(11-18)16(4)25(35)32(5)6/h8,10-12,15-16H,1-7H3,(H2,27,28,29).

What are the key properties of 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide has a molecular weight of 487.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-cyano-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 154584246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).