1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride

C26H33Br2Cl3N12O2 — CID 160628486

About 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride

1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride (PubChem CID 160628486) has the molecular formula C26H33Br2Cl3N12O2 and a molecular weight of 811.80 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride.

Molecular Properties

• Compound Name: 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride
• PubChem CID: 160628486
• Molecular Formula: C26H33Br2Cl3N12O2
• Molecular Weight: 811.80 g/mol
• Exact Mass: 808.03
• IUPAC Name: 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride
• SMILES: Nc1ncnc2c1c(Br)nn2[C@@H]1CCCN(C(=O)CCCl)C1.Nc1ncnc2c1c(Br)nn2[C@@H]1CCCNC1.O=C(Cl)CCCl
• InChI: InChI=1S/C13H16BrClN6O.C10H13BrN6.C3H4Cl2O/c14-11-10-12(16)17-7-18-13(10)21(19-11)8-2-1-5-20(6-8)9(22)3-4-15;11-8-7-9(12)14-5-15-10(7)17(16-8)6-2-1-3-13-4-6;4-2-1-3(5)6/h7-8H,1-6H2,(H2,16,17,18);5-6,13H,1-4H2,(H2,12,14,15);1-2H2/t8-;6-;/m11./s1
• InChIKey: RHPPUOXACDMACZ-VWQGBLJASA-N
• XLogP: 4.44
• TPSA: 188.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.80
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride?

The IUPAC name of 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride (CID 160628486) is 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride.

What is the SMILES notation for 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride?

The canonical SMILES for 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride is Nc1ncnc2c1c(Br)nn2[C@@H]1CCCN(C(=O)CCCl)C1.Nc1ncnc2c1c(Br)nn2[C@@H]1CCCNC1.O=C(Cl)CCCl.

What is the InChIKey of 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride?

The InChIKey is RHPPUOXACDMACZ-VWQGBLJASA-N. The full InChI is InChI=1S/C13H16BrClN6O.C10H13BrN6.C3H4Cl2O/c14-11-10-12(16)17-7-18-13(10)21(19-11)8-2-1-5-20(6-8)9(22)3-4-15;11-8-7-9(12)14-5-15-10(7)17(16-8)6-2-1-3-13-4-6;4-2-1-3(5)6/h7-8H,1-6H2,(H2,16,17,18);5-6,13H,1-4H2,(H2,12,14,15);1-2H2/t8-;6-;/m11./s1.

What are the key properties of 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride?

1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride has a molecular weight of 811.80 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-chloropropan-1-one;3-bromo-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-chloropropanoyl chloride is sourced from PubChem (CID 160628486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).