N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C52H50Cl2F2N14O2 — CID 129295692

About N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 129295692) has the molecular formula C52H50Cl2F2N14O2 and a molecular weight of 1011.97 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 129295692
• Molecular Formula: C52H50Cl2F2N14O2
• Molecular Weight: 1011.97 g/mol
• Exact Mass: 1010.36
• IUPAC Name: N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cn5nc(C)cc5C)cc4)cc23)c1F.COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cn5nc(C)cc5C)cc4)cc23)c1F
• InChI: InChI=1S/2C26H25ClFN7O/c2*1-16-10-17(2)35(32-16)13-19-6-4-18(5-7-19)12-34-14-21-25(30-15-31-26(21)33-34)29-11-20-22(27)8-9-23(36-3)24(20)28/h2*4-10,14-15H,11-13H2,1-3H3,(H,29,30,31,33)
• InChIKey: GRHFOODTGDUEFG-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 165.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.97
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 129295692) is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cn5nc(C)cc5C)cc4)cc23)c1F.COc1ccc(Cl)c(CNc2ncnc3nn(Cc4ccc(Cn5nc(C)cc5C)cc4)cc23)c1F.

What is the InChIKey of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GRHFOODTGDUEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25ClFN7O/c2*1-16-10-17(2)35(32-16)13-19-6-4-18(5-7-19)12-34-14-21-25(30-15-31-26(21)33-34)29-11-20-22(27)8-9-23(36-3)24(20)28/h2*4-10,14-15H,11-13H2,1-3H3,(H,29,30,31,33).

What are the key properties of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1011.97 g/mol, XLogP of 10.30, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129295692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).