6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H25BrN8O — CID 172628843

About 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628843) has the molecular formula C24H25BrN8O and a molecular weight of 521.42 g/mol. Its IUPAC name is 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172628843
• Molecular Formula: C24H25BrN8O
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.13
• IUPAC Name: 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(Br)cc3)nc2n1-c1cccc(NC2CCNCC2)n1
• InChI: InChI=1S/C24H25BrN8O/c1-2-14-32-23(34)19-15-27-24(29-17-8-6-16(25)7-9-17)31-22(19)33(32)21-5-3-4-20(30-21)28-18-10-12-26-13-11-18/h2-9,15,18,26H,1,10-14H2,(H,28,30)(H,27,29,31)
• InChIKey: LORUETFKCSAWGW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 101.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628843) is 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(Br)cc3)nc2n1-c1cccc(NC2CCNCC2)n1.

What is the InChIKey of 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is LORUETFKCSAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN8O/c1-2-14-32-23(34)19-15-27-24(29-17-8-6-16(25)7-9-17)31-22(19)33(32)21-5-3-4-20(30-21)28-18-10-12-26-13-11-18/h2-9,15,18,26H,1,10-14H2,(H,28,30)(H,27,29,31).

What are the key properties of 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 521.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).