4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal

C32H35ClF3N7O2 — CID 145120363

About 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal

4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal (PubChem CID 145120363) has the molecular formula C32H35ClF3N7O2 and a molecular weight of 642.13 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal.

Molecular Properties

• Compound Name: 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal
• PubChem CID: 145120363
• Molecular Formula: C32H35ClF3N7O2
• Molecular Weight: 642.13 g/mol
• Exact Mass: 641.25
• IUPAC Name: 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal
• SMILES: CCC=O.CNc1ccc(C)c(C#Cc2nn(C3CCN(C)CC3)c3ncnc(N)c23)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H25N7.C8H4ClF3O.C3H6O/c1-14-4-6-16(23-2)12-15(14)5-7-18-19-20(22)24-13-25-21(19)28(26-18)17-8-10-27(3)11-9-17;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-2-3-4/h4,6,12-13,17,23H,8-11H2,1-3H3,(H2,22,24,25);1-4H;3H,2H2,1H3
• InChIKey: DVHVRRHETWINIF-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.13
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal?

The IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal (CID 145120363) is 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal.

What is the SMILES notation for 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal?

The canonical SMILES for 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal is CCC=O.CNc1ccc(C)c(C#Cc2nn(C3CCN(C)CC3)c3ncnc(N)c23)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal?

The InChIKey is DVHVRRHETWINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7.C8H4ClF3O.C3H6O/c1-14-4-6-16(23-2)12-15(14)5-7-18-19-20(22)24-13-25-21(19)28(26-18)17-8-10-27(3)11-9-17;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-2-3-4/h4,6,12-13,17,23H,8-11H2,1-3H3,(H2,22,24,25);1-4H;3H,2H2,1H3.

What are the key properties of 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal?

4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal has a molecular weight of 642.13 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal is sourced from PubChem (CID 145120363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).