N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C31H30F4N8O2 — CID 22347378

About N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 22347378) has the molecular formula C31H30F4N8O2 and a molecular weight of 622.63 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 22347378
• Molecular Formula: C31H30F4N8O2
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.24
• IUPAC Name: N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(-c3ccc(CNCCN(C)C)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C31H30F4N8O2/c1-42(2)13-12-37-16-18-4-8-21(9-5-18)43-29-26(28(36)38-17-39-29)27(41-43)19-6-11-24(25(14-19)45-3)40-30(44)22-10-7-20(15-23(22)32)31(33,34)35/h4-11,14-15,17,37H,12-13,16H2,1-3H3,(H,40,44)(H2,36,38,39)
• InChIKey: PWQFWAIKNRVRPK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 22347378) is N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]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-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(CNCCN(C)C)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is PWQFWAIKNRVRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N8O2/c1-42(2)13-12-37-16-18-4-8-21(9-5-18)43-29-26(28(36)38-17-39-29)27(41-43)19-6-11-24(25(14-19)45-3)40-30(44)22-10-7-20(15-23(22)32)31(33,34)35/h4-11,14-15,17,37H,12-13,16H2,1-3H3,(H,40,44)(H2,36,38,39).

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

N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 622.63 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22347378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).