tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C38H44F3N9O3 — CID 118737063

About tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 118737063) has the molecular formula C38H44F3N9O3 and a molecular weight of 731.82 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 118737063
• Molecular Formula: C38H44F3N9O3
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.35
• IUPAC Name: tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C38H44F3N9O3/c1-24-6-7-26(35(51)45-28-10-8-27(30(21-28)38(39,40)41)22-48-18-16-47(5)17-19-48)20-25(24)9-11-31-32-33(42)43-23-44-34(32)50(46-31)29-12-14-49(15-13-29)36(52)53-37(2,3)4/h6-8,10,20-21,23,29H,12-19,22H2,1-5H3,(H,45,51)(H2,42,43,44)
• InChIKey: CSLXWXSYBCBLKZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 134.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 118737063) is tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12.

What is the InChIKey of tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is CSLXWXSYBCBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N9O3/c1-24-6-7-26(35(51)45-28-10-8-27(30(21-28)38(39,40)41)22-48-18-16-47(5)17-19-48)20-25(24)9-11-31-32-33(42)43-23-44-34(32)50(46-31)29-12-14-49(15-13-29)36(52)53-37(2,3)4/h6-8,10,20-21,23,29H,12-19,22H2,1-5H3,(H,45,51)(H2,42,43,44).

What are the key properties of tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 731.82 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).