N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C26H19F5N6O — CID 20626445

IUPACN-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4ccc(N5CCOCC5)cc34)c2c1
InChIInChI=1S/C26H19F5N6O/c27-14-11-18-22(20(28)12-14)35-36-25(18)34-24-17-13-15(37-7-9-38-10-8-37)5-6-21(17)32-23(33-24)16-3-1-2-4-19(16)26(29,30)31/h1-6,11-13H,7-10H2,(H2,32,33,34,35,36)
InChIKeyGQGFXIFESOOJLO-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.05
Rot. Bonds4

About N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 20626445) has the molecular formula C26H19F5N6O and a molecular weight of 526.47 g/mol. Its IUPAC name is N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID20626445
Molecular FormulaC26H19F5N6O
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC NameN-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4ccc(N5CCOCC5)cc34)c2c1
InChIInChI=1S/C26H19F5N6O/c27-14-11-18-22(20(28)12-14)35-36-25(18)34-24-17-13-15(37-7-9-38-10-8-37)5-6-21(17)32-23(33-24)16-3-1-2-4-19(16)26(29,30)31/h1-6,11-13H,7-10H2,(H2,32,33,34,35,36)
InChIKeyGQGFXIFESOOJLO-UHFFFAOYSA-N
XLogP6.05
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 20626445) is N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is Fc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4ccc(N5CCOCC5)cc34)c2c1.
What is the InChIKey of N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is GQGFXIFESOOJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O/c27-14-11-18-22(20(28)12-14)35-36-25(18)34-24-17-13-15(37-7-9-38-10-8-37)5-6-21(17)32-23(33-24)16-3-1-2-4-19(16)26(29,30)31/h1-6,11-13H,7-10H2,(H2,32,33,34,35,36).
What are the key properties of N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 526.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-difluoro-1H-indazol-3-yl)-6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 20626445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).