2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine

C22H16IN5 — CID 57038816

IUPAC2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine
SMILESNc1nc(-c2ccc3c(cnn3Cc3ccccc3)c2)nc2cc(I)ccc12
InChIInChI=1S/C22H16IN5/c23-17-7-8-18-19(11-17)26-22(27-21(18)24)15-6-9-20-16(10-15)12-25-28(20)13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,26,27)
InChIKeyBHCHQBFOIOJWHY-UHFFFAOYSA-N
MW477.31 g/mol
LogP4.88
Rot. Bonds3

About 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine

2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine (PubChem CID 57038816) has the molecular formula C22H16IN5 and a molecular weight of 477.31 g/mol. Its IUPAC name is 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine.

Molecular Properties

Compound Name2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine
PubChem CID57038816
Molecular FormulaC22H16IN5
Molecular Weight477.31 g/mol
Exact Mass477.05
IUPAC Name2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine
SMILESNc1nc(-c2ccc3c(cnn3Cc3ccccc3)c2)nc2cc(I)ccc12
InChIInChI=1S/C22H16IN5/c23-17-7-8-18-19(11-17)26-22(27-21(18)24)15-6-9-20-16(10-15)12-25-28(20)13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,26,27)
InChIKeyBHCHQBFOIOJWHY-UHFFFAOYSA-N
XLogP4.88
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine?
The IUPAC name of 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine (CID 57038816) is 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine.
What is the SMILES notation for 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine?
The canonical SMILES for 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine is Nc1nc(-c2ccc3c(cnn3Cc3ccccc3)c2)nc2cc(I)ccc12.
What is the InChIKey of 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine?
The InChIKey is BHCHQBFOIOJWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16IN5/c23-17-7-8-18-19(11-17)26-22(27-21(18)24)15-6-9-20-16(10-15)12-25-28(20)13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,26,27).
What are the key properties of 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine?
2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine has a molecular weight of 477.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-5-yl)-7-iodoquinazolin-4-amine is sourced from PubChem (CID 57038816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).