4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid

C24H26BrIN4O3 — CID 68594973

IUPAC4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cc3nc(Nc4cccc(I)c4)ncc3cc2Br)CCN1C(=O)O
InChIInChI=1S/C24H26BrIN4O3/c1-24(2,3)21-11-17(7-8-30(21)23(31)32)33-20-12-19-14(9-18(20)25)13-27-22(29-19)28-16-6-4-5-15(26)10-16/h4-6,9-10,12-13,17,21H,7-8,11H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUGKYVQCLWXRIKH-UHFFFAOYSA-N
MW625.31 g/mol
LogP6.68
Rot. Bonds4

About 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid

4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 68594973) has the molecular formula C24H26BrIN4O3 and a molecular weight of 625.31 g/mol. Its IUPAC name is 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID68594973
Molecular FormulaC24H26BrIN4O3
Molecular Weight625.31 g/mol
Exact Mass624.02
IUPAC Name4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cc3nc(Nc4cccc(I)c4)ncc3cc2Br)CCN1C(=O)O
InChIInChI=1S/C24H26BrIN4O3/c1-24(2,3)21-11-17(7-8-30(21)23(31)32)33-20-12-19-14(9-18(20)25)13-27-22(29-19)28-16-6-4-5-15(26)10-16/h4-6,9-10,12-13,17,21H,7-8,11H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUGKYVQCLWXRIKH-UHFFFAOYSA-N
XLogP6.68
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid (CID 68594973) is 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(Oc2cc3nc(Nc4cccc(I)c4)ncc3cc2Br)CCN1C(=O)O.
What is the InChIKey of 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is UGKYVQCLWXRIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrIN4O3/c1-24(2,3)21-11-17(7-8-30(21)23(31)32)33-20-12-19-14(9-18(20)25)13-27-22(29-19)28-16-6-4-5-15(26)10-16/h4-6,9-10,12-13,17,21H,7-8,11H2,1-3H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid?
4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 625.31 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68594973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).