5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C25H26ClF2N7O2 — CID 89420706

About 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89420706) has the molecular formula C25H26ClF2N7O2 and a molecular weight of 529.98 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 89420706
• Molecular Formula: C25H26ClF2N7O2
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.18
• IUPAC Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: Cc1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c(OCC(F)F)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C25H26ClF2N7O2/c1-12-17(26)8-16(14(3)35-24-21(13(2)33-35)23(29)31-11-32-24)22(37-10-19(27)28)20(12)15-6-7-18(30-9-15)25(36)34(4)5/h6-9,11,14,19H,10H2,1-5H3,(H2,29,31,32)
• InChIKey: OFKSVBCPWKARPM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89420706) is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is Cc1c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c(OCC(F)F)c1-c1ccc(C(=O)N(C)C)nc1.

What is the InChIKey of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is OFKSVBCPWKARPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O2/c1-12-17(26)8-16(14(3)35-24-21(13(2)33-35)23(29)31-11-32-24)22(37-10-19(27)28)20(12)15-6-7-18(30-9-15)25(36)34(4)5/h6-9,11,14,19H,10H2,1-5H3,(H2,29,31,32).

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

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 529.98 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2,2-difluoroethoxy)-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 89420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).