5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde

C23H17N5O2 — CID 86766639

IUPAC5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1C=O
InChIInChI=1S/C23H17N5O2/c1-30-22-8-6-14(9-16(22)12-29)15-5-7-19-17(10-15)23(25-13-24-19)27-20-3-2-4-21-18(20)11-26-28-21/h2-13H,1H3,(H,26,28)(H,24,25,27)
InChIKeyVFBQPPQDEDDLEP-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.74
Rot. Bonds5

About 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde

5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde (PubChem CID 86766639) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde
PubChem CID86766639
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1C=O
InChIInChI=1S/C23H17N5O2/c1-30-22-8-6-14(9-16(22)12-29)15-5-7-19-17(10-15)23(25-13-24-19)27-20-3-2-4-21-18(20)11-26-28-21/h2-13H,1H3,(H,26,28)(H,24,25,27)
InChIKeyVFBQPPQDEDDLEP-UHFFFAOYSA-N
XLogP4.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde (CID 86766639) is 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde is COc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1C=O.
What is the InChIKey of 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde?
The InChIKey is VFBQPPQDEDDLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-30-22-8-6-14(9-16(22)12-29)15-5-7-19-17(10-15)23(25-13-24-19)27-20-3-2-4-21-18(20)11-26-28-21/h2-13H,1H3,(H,26,28)(H,24,25,27).
What are the key properties of 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde?
5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde has a molecular weight of 395.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 86766639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).