8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

C29H27F3N4O2 — CID 122648737

IUPAC8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O2/c1-37-25-15-19(29(30,31)32)5-6-21(25)22-4-2-3-18-16-34-28(36-26(18)22)35-24-8-7-20(17-9-12-33-13-10-17)23-11-14-38-27(23)24/h2-8,15-17,33H,9-14H2,1H3,(H,34,35,36)
InChIKeyHPRYCXJIHYTKLJ-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.47
Rot. Bonds5

About 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (PubChem CID 122648737) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
PubChem CID122648737
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O2/c1-37-25-15-19(29(30,31)32)5-6-21(25)22-4-2-3-18-16-34-28(36-26(18)22)35-24-8-7-20(17-9-12-33-13-10-17)23-11-14-38-27(23)24/h2-8,15-17,33H,9-14H2,1H3,(H,34,35,36)
InChIKeyHPRYCXJIHYTKLJ-UHFFFAOYSA-N
XLogP6.47
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The IUPAC name of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (CID 122648737) is 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.
What is the SMILES notation for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The canonical SMILES for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The InChIKey is HPRYCXJIHYTKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-37-25-15-19(29(30,31)32)5-6-21(25)22-4-2-3-18-16-34-28(36-26(18)22)35-24-8-7-20(17-9-12-33-13-10-17)23-11-14-38-27(23)24/h2-8,15-17,33H,9-14H2,1H3,(H,34,35,36).
What are the key properties of 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine has a molecular weight of 520.56 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is sourced from PubChem (CID 122648737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).