4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H32F3N9O — CID 150649638

About 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 150649638) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 150649638
• Molecular Formula: C30H32F3N9O
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN(C/C=C/CN1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C30H32F3N9O/c1-40(22-8-9-22)13-2-3-14-41-15-11-23(17-41)42-28-25(27(34)36-18-37-28)26(39-42)19-4-6-20(7-5-19)29(43)38-24-16-21(10-12-35-24)30(31,32)33/h2-7,10,12,16,18,22-23H,8-9,11,13-15,17H2,1H3,(H2,34,36,37)(H,35,38,43)/b3-2+/t23-/m1/s1
• InChIKey: JBPHVNQDXJLIAE-SLOGNQAFSA-N
• XLogP: 4.64
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 150649638) is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C/C=C/CN1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.

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

The InChIKey is JBPHVNQDXJLIAE-SLOGNQAFSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-40(22-8-9-22)13-2-3-14-41-15-11-23(17-41)42-28-25(27(34)36-18-37-28)26(39-42)19-4-6-20(7-5-19)29(43)38-24-16-21(10-12-35-24)30(31,32)33/h2-7,10,12,16,18,22-23H,8-9,11,13-15,17H2,1H3,(H2,34,36,37)(H,35,38,43)/b3-2+/t23-/m1/s1.

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

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 150649638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).