5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride

C27H20ClN5O2 — CID 86758083

IUPAC5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)o1
InChIInChI=1S/C27H19N5O2.ClH/c33-16-22-8-11-26(34-22)19-6-9-24-23(13-19)27(29-17-28-24)31-21-7-10-25-20(12-21)14-30-32(25)15-18-4-2-1-3-5-18;/h1-14,16-17H,15H2,(H,28,29,31);1H
InChIKeySKTAXAXGQKDQMH-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.27
Rot. Bonds6

About 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride

5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride (PubChem CID 86758083) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
PubChem CID86758083
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)o1
InChIInChI=1S/C27H19N5O2.ClH/c33-16-22-8-11-26(34-22)19-6-9-24-23(13-19)27(29-17-28-24)31-21-7-10-25-20(12-21)14-30-32(25)15-18-4-2-1-3-5-18;/h1-14,16-17H,15H2,(H,28,29,31);1H
InChIKeySKTAXAXGQKDQMH-UHFFFAOYSA-N
XLogP6.27
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The IUPAC name of 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride (CID 86758083) is 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The canonical SMILES for 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride is Cl.O=Cc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)o1.
What is the InChIKey of 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The InChIKey is SKTAXAXGQKDQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2.ClH/c33-16-22-8-11-26(34-22)19-6-9-24-23(13-19)27(29-17-28-24)31-21-7-10-25-20(12-21)14-30-32(25)15-18-4-2-1-3-5-18;/h1-14,16-17H,15H2,(H,28,29,31);1H.
What are the key properties of 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride has a molecular weight of 481.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 86758083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).