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

C23H27ClN8O2 — CID 89420945

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

2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 89420945) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 89420945
• Molecular Formula: C23H27ClN8O2
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cnn(CC(=O)N(C)C)c1
• InChI: InChI=1S/C23H27ClN8O2/c1-12-17(24)7-16(14(3)32-23-20(13(2)29-32)22(25)26-11-27-23)21(34-6)19(12)15-8-28-31(9-15)10-18(33)30(4)5/h7-9,11,14H,10H2,1-6H3,(H2,25,26,27)
• InChIKey: CLDPAHDXVKDZMW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 89420945) is 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cnn(CC(=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-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide?

The InChIKey is CLDPAHDXVKDZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-12-17(24)7-16(14(3)32-23-20(13(2)29-32)22(25)26-11-27-23)21(34-6)19(12)15-8-28-31(9-15)10-18(33)30(4)5/h7-9,11,14H,10H2,1-6H3,(H2,25,26,27).

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

2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 482.98 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 89420945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).