1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol

C30H26N6O2 — CID 90763693

IUPAC1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol
SMILESOC(COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C30H26N6O2/c37-28(31-17-20-8-2-1-3-9-20)19-38-27-13-7-5-11-24(27)30-34-26-12-6-4-10-23(26)29(35-30)33-22-14-15-25-21(16-22)18-32-36-25/h1-16,18,28,31,37H,17,19H2,(H,32,36)(H,33,34,35)
InChIKeyOVVKOGPKTFSSJU-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.40
Rot. Bonds9

About 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol

1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol (PubChem CID 90763693) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol
PubChem CID90763693
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Name1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol
SMILESOC(COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C30H26N6O2/c37-28(31-17-20-8-2-1-3-9-20)19-38-27-13-7-5-11-24(27)30-34-26-12-6-4-10-23(26)29(35-30)33-22-14-15-25-21(16-22)18-32-36-25/h1-16,18,28,31,37H,17,19H2,(H,32,36)(H,33,34,35)
InChIKeyOVVKOGPKTFSSJU-UHFFFAOYSA-N
XLogP5.40
TPSA107.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol?
The IUPAC name of 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol (CID 90763693) is 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol.
What is the SMILES notation for 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol?
The canonical SMILES for 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol is OC(COc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1.
What is the InChIKey of 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol?
The InChIKey is OVVKOGPKTFSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2/c37-28(31-17-20-8-2-1-3-9-20)19-38-27-13-7-5-11-24(27)30-34-26-12-6-4-10-23(26)29(35-30)33-22-14-15-25-21(16-22)18-32-36-25/h1-16,18,28,31,37H,17,19H2,(H,32,36)(H,33,34,35).
What are the key properties of 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol?
1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol has a molecular weight of 502.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol is sourced from PubChem (CID 90763693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).