N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C33H42F3N9O2 — CID 25073623

About N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 25073623) has the molecular formula C33H42F3N9O2 and a molecular weight of 653.75 g/mol. Its IUPAC name is N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
• PubChem CID: 25073623
• Molecular Formula: C33H42F3N9O2
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.34
• IUPAC Name: N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(NCCCCN(C)C)ncc12
• InChI: InChI=1S/C33H42F3N9O2/c1-21-8-9-24(39-31(46)22-16-23(33(34,35)36)18-26(17-22)47-25-10-14-44(4)15-11-25)19-28(21)40-29-27-20-38-32(41-30(27)45(5)42-29)37-12-6-7-13-43(2)3/h8-9,16-20,25H,6-7,10-15H2,1-5H3,(H,39,46)(H,40,42)(H,37,38,41)
• InChIKey: PPSOYUYHSWCVLY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	5.91
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-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 25073623) is N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(NCCCCN(C)C)ncc12.

What is the InChIKey of N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?

The InChIKey is PPSOYUYHSWCVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N9O2/c1-21-8-9-24(39-31(46)22-16-23(33(34,35)36)18-26(17-22)47-25-10-14-44(4)15-11-25)19-28(21)40-29-27-20-38-32(41-30(27)45(5)42-29)37-12-6-7-13-43(2)3/h8-9,16-20,25H,6-7,10-15H2,1-5H3,(H,39,46)(H,40,42)(H,37,38,41).

What are the key properties of N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?

N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 653.75 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25073623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).