(Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one

C21H22BrN7O — CID 145495680

About (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one

(Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 145495680) has the molecular formula C21H22BrN7O and a molecular weight of 468.36 g/mol. Its IUPAC name is (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one
• PubChem CID: 145495680
• Molecular Formula: C21H22BrN7O
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.11
• IUPAC Name: (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one
• SMILES: Cc1ccc(/C(N)=C/C(=O)CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
• InChI: InChI=1S/C21H22BrN7O/c1-12-2-4-13(5-3-12)17(23)8-15(30)10-24-21-25-11-16(22)20(27-21)26-19-9-18(28-29-19)14-6-7-14/h2-5,8-9,11,14H,6-7,10,23H2,1H3,(H3,24,25,26,27,28,29)/b17-8-
• InChIKey: HTKSVOPQKKKGMV-IUXPMGMMSA-N
• XLogP: 3.87
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one?

The IUPAC name of (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one (CID 145495680) is (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one.

What is the SMILES notation for (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one?

The canonical SMILES for (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one is Cc1ccc(/C(N)=C/C(=O)CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.

What is the InChIKey of (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one?

The InChIKey is HTKSVOPQKKKGMV-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H22BrN7O/c1-12-2-4-13(5-3-12)17(23)8-15(30)10-24-21-25-11-16(22)20(27-21)26-19-9-18(28-29-19)14-6-7-14/h2-5,8-9,11,14H,6-7,10,23H2,1H3,(H3,24,25,26,27,28,29)/b17-8-.

What are the key properties of (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one?

(Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 468.36 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 145495680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).