6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine

C22H15N5O2 — CID 86766638

IUPAC6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c2cn[nH]c2c1
InChIInChI=1S/C22H15N5O2/c1-2-18(16-10-25-27-19(16)3-1)26-22-15-8-13(4-6-17(15)23-11-24-22)14-5-7-20-21(9-14)29-12-28-20/h1-11H,12H2,(H,25,27)(H,23,24,26)
InChIKeyXWIWBSJSAJBMPD-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.65
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine (PubChem CID 86766638) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine
PubChem CID86766638
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine
SMILESc1cc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c2cn[nH]c2c1
InChIInChI=1S/C22H15N5O2/c1-2-18(16-10-25-27-19(16)3-1)26-22-15-8-13(4-6-17(15)23-11-24-22)14-5-7-20-21(9-14)29-12-28-20/h1-11H,12H2,(H,25,27)(H,23,24,26)
InChIKeyXWIWBSJSAJBMPD-UHFFFAOYSA-N
XLogP4.65
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine (CID 86766638) is 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine is c1cc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c2cn[nH]c2c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine?
The InChIKey is XWIWBSJSAJBMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c1-2-18(16-10-25-27-19(16)3-1)26-22-15-8-13(4-6-17(15)23-11-24-22)14-5-7-20-21(9-14)29-12-28-20/h1-11H,12H2,(H,25,27)(H,23,24,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine has a molecular weight of 381.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(1H-indazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 86766638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).