3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol

C21H15N5O — CID 86766676

IUPAC3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol
SMILESOc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C21H15N5O/c27-15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12,27H,(H,24,26)(H,22,23,25)
InChIKeyXHECPIUEWZFGGQ-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.62
Rot. Bonds3

About 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol

3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol (PubChem CID 86766676) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol
PubChem CID86766676
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol
SMILESOc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C21H15N5O/c27-15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12,27H,(H,24,26)(H,22,23,25)
InChIKeyXHECPIUEWZFGGQ-UHFFFAOYSA-N
XLogP4.62
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol?
The IUPAC name of 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol (CID 86766676) is 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol?
The canonical SMILES for 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol is Oc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol?
The InChIKey is XHECPIUEWZFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c27-15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12,27H,(H,24,26)(H,22,23,25).
What are the key properties of 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol?
3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol has a molecular weight of 353.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenol is sourced from PubChem (CID 86766676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).