N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H17F3N4O — CID 11495492

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NC3CCOc4ccccc43)ncnc2c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)17-5-3-10-27-21(17)14-7-8-16-19(12-14)28-13-29-22(16)30-18-9-11-31-20-6-2-1-4-15(18)20/h1-8,10,12-13,18H,9,11H2,(H,28,29,30)
InChIKeyPMGDYVUYEYZXGR-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.65
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11495492) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11495492
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NC3CCOc4ccccc43)ncnc2c1
InChIInChI=1S/C23H17F3N4O/c24-23(25,26)17-5-3-10-27-21(17)14-7-8-16-19(12-14)28-13-29-22(16)30-18-9-11-31-20-6-2-1-4-15(18)20/h1-8,10,12-13,18H,9,11H2,(H,28,29,30)
InChIKeyPMGDYVUYEYZXGR-UHFFFAOYSA-N
XLogP5.65
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11495492) is N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NC3CCOc4ccccc43)ncnc2c1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is PMGDYVUYEYZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c24-23(25,26)17-5-3-10-27-21(17)14-7-8-16-19(12-14)28-13-29-22(16)30-18-9-11-31-20-6-2-1-4-15(18)20/h1-8,10,12-13,18H,9,11H2,(H,28,29,30).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 422.41 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11495492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).