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

C33H29F4N9O2 — CID 69204194

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

N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 69204194) has the molecular formula C33H29F4N9O2 and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)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-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 69204194
• Molecular Formula: C33H29F4N9O2
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.24
• IUPAC Name: N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(-c3ccc(CNCCCn4ccnc4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C33H29F4N9O2/c1-48-27-15-21(5-10-26(27)43-32(47)24-9-6-22(16-25(24)34)33(35,36)37)29-28-30(38)41-18-42-31(28)46(44-29)23-7-3-20(4-8-23)17-39-11-2-13-45-14-12-40-19-45/h3-10,12,14-16,18-19,39H,2,11,13,17H2,1H3,(H,43,47)(H2,38,41,42)
• InChIKey: IMDYLYAMZTYNPB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 137.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(3-imidazol-1-ylpropylamino)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-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 69204194) is N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)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-[(3-imidazol-1-ylpropylamino)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-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(CNCCCn4ccnc4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is IMDYLYAMZTYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N9O2/c1-48-27-15-21(5-10-26(27)43-32(47)24-9-6-22(16-25(24)34)33(35,36)37)29-28-30(38)41-18-42-31(28)46(44-29)23-7-3-20(4-8-23)17-39-11-2-13-45-14-12-40-19-45/h3-10,12,14-16,18-19,39H,2,11,13,17H2,1H3,(H,43,47)(H2,38,41,42).

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

N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 659.65 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-[(3-imidazol-1-ylpropylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 69204194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).