N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C29H31F4N7O2S — CID 20817320

About N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817320) has the molecular formula C29H31F4N7O2S and a molecular weight of 617.67 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817320
• Molecular Formula: C29H31F4N7O2S
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.22
• IUPAC Name: N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(CCCSC)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C29H31F4N7O2S/c1-42-23-14-17(4-7-22(23)37-28(41)20-6-5-18(15-21(20)30)29(31,32)33)25-24-26(34)35-16-36-27(24)40(38-25)19-8-11-39(12-9-19)10-3-13-43-2/h4-7,14-16,19H,3,8-13H2,1-2H3,(H,37,41)(H2,34,35,36)
• InChIKey: NFCSRCSYOJMPGM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817320) is N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(CCCSC)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is NFCSRCSYOJMPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O2S/c1-42-23-14-17(4-7-22(23)37-28(41)20-6-5-18(15-21(20)30)29(31,32)33)25-24-26(34)35-16-36-27(24)40(38-25)19-8-11-39(12-9-19)10-3-13-43-2/h4-7,14-16,19H,3,8-13H2,1-2H3,(H,37,41)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 617.67 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).