4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C24H24F3N9O3 — CID 118519882

About 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519882) has the molecular formula C24H24F3N9O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118519882
• Molecular Formula: C24H24F3N9O3
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H24F3N9O3/c1-34(2)8-3-4-17(37)35-9-7-14(11-35)36-21-18(20(28)29-12-30-21)19(33-36)22(38)32-23-31-15-10-13(24(25,26)27)5-6-16(15)39-23/h3-6,10,12,14H,7-9,11H2,1-2H3,(H2,28,29,30)(H,31,32,38)/b4-3+/t14-/m1/s1
• InChIKey: SYACMYUIHQGCPO-RDFMZFSFSA-N
• XLogP: 2.71
• TPSA: 148.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519882) is 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4o3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is SYACMYUIHQGCPO-RDFMZFSFSA-N. The full InChI is InChI=1S/C24H24F3N9O3/c1-34(2)8-3-4-17(37)35-9-7-14(11-35)36-21-18(20(28)29-12-30-21)19(33-36)22(38)32-23-31-15-10-13(24(25,26)27)5-6-16(15)39-23/h3-6,10,12,14H,7-9,11H2,1-2H3,(H2,28,29,30)(H,31,32,38)/b4-3+/t14-/m1/s1.

What are the key properties of 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).