4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

C28H28F3N9O2S — CID 123817089

About 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide

4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 123817089) has the molecular formula C28H28F3N9O2S and a molecular weight of 611.65 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 123817089
• Molecular Formula: C28H28F3N9O2S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.20
• IUPAC Name: 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C(F)(F)F)s4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C28H28F3N9O2S/c1-38(18-8-9-18)11-2-3-21(41)39-12-10-19(14-39)40-25-22(24(32)34-15-35-25)23(37-40)16-4-6-17(7-5-16)26(42)36-27-33-13-20(43-27)28(29,30)31/h2-7,13,15,18-19H,8-12,14H2,1H3,(H2,32,34,35)(H,33,36,42)
• InChIKey: ZWPCKYOPLUBFLO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.23
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-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide (CID 123817089) is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C(F)(F)F)s4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is ZWPCKYOPLUBFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O2S/c1-38(18-8-9-18)11-2-3-21(41)39-12-10-19(14-39)40-25-22(24(32)34-15-35-25)23(37-40)16-4-6-17(7-5-16)26(42)36-27-33-13-20(43-27)28(29,30)31/h2-7,13,15,18-19H,8-12,14H2,1H3,(H2,32,34,35)(H,33,36,42).

What are the key properties of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide?

4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 611.65 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 123817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).