1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C23H21BrClN11O — CID 155562148

About 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155562148) has the molecular formula C23H21BrClN11O and a molecular weight of 582.85 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155562148
• Molecular Formula: C23H21BrClN11O
• Molecular Weight: 582.85 g/mol
• Exact Mass: 581.08
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H21BrClN11O/c1-2-18(37)33-7-3-4-14(9-33)36-23-19(22(26)27-12-28-23)20(31-36)15-10-34(32-30-15)11-16-21(24)35-8-13(25)5-6-17(35)29-16/h2,5-6,8,10,12,14H,1,3-4,7,9,11H2,(H2,26,27,28)/t14-/m1/s1
• InChIKey: GQYYHEIAOSIQRK-CQSZACIVSA-N
• XLogP: 3.13
• TPSA: 137.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155562148) is 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GQYYHEIAOSIQRK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21BrClN11O/c1-2-18(37)33-7-3-4-14(9-33)36-23-19(22(26)27-12-28-23)20(31-36)15-10-34(32-30-15)11-16-21(24)35-8-13(25)5-6-17(35)29-16/h2,5-6,8,10,12,14H,1,3-4,7,9,11H2,(H2,26,27,28)/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 582.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[1-[(3-bromo-6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155562148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).