ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine

C20H21F4N5 — CID 178089561

IUPACethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine
SMILESCC.Fc1ccc(CNc2nc(N3CC(C(F)(F)F)C3)c3ccccc3n2)cn1
InChIInChI=1S/C18H15F4N5.C2H6/c19-15-6-5-11(7-23-15)8-24-17-25-14-4-2-1-3-13(14)16(26-17)27-9-12(10-27)18(20,21)22;1-2/h1-7,12H,8-10H2,(H,24,25,26);1-2H3
InChIKeyOITWRXCYGXOKSN-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.80
Rot. Bonds4

About ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine

ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine (PubChem CID 178089561) has the molecular formula C20H21F4N5 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Nameethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine
PubChem CID178089561
Molecular FormulaC20H21F4N5
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nameethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine
SMILESCC.Fc1ccc(CNc2nc(N3CC(C(F)(F)F)C3)c3ccccc3n2)cn1
InChIInChI=1S/C18H15F4N5.C2H6/c19-15-6-5-11(7-23-15)8-24-17-25-14-4-2-1-3-13(14)16(26-17)27-9-12(10-27)18(20,21)22;1-2/h1-7,12H,8-10H2,(H,24,25,26);1-2H3
InChIKeyOITWRXCYGXOKSN-UHFFFAOYSA-N
XLogP4.80
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(3-fluoroazetidin-1-yl)-N-[(6-fluoro-3-pyridinyl)methyl]-6-methoxyquinazolin-2-amine
CID 178089580
N-[(6-bromo-3-pyridinyl)methyl]-4-(4,4-dimethyl-1,4-azasilinan-1-yl)quinazolin-2-amine
CID 178089518
4-(3,4-dimethylpyrrolidin-1-yl)-N-methylquinazolin-2-amine
CID 80848720
2-[2-[[4-(3-azabicyclo[3.2.2]nonan-3-yl)quinazolin-2-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
CID 59383866
[4-(3,4-dimethoxypyrrolidin-1-yl)quinazolin-2-yl]hydrazine
CID 103542119
N-ethyl-4-(4-methoxypiperidin-1-yl)quinazolin-2-amine
CID 80772402
4-[3-(trifluoromethyl)azetidin-1-yl]quinoline
CID 163356425
N-ethyl-4-(2-methyl-1,4-oxazepan-4-yl)quinazolin-2-amine
CID 80807269
N-methyl-4-(4-methylpiperidin-1-yl)quinazolin-2-amine
CID 80767148
4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(2-piperidin-1-ylethyl)quinazolin-2-amine
CID 66903127
N-methyl-4-(3-methylpiperidin-1-yl)quinazolin-2-amine
CID 80764711
2-[2-[[4-(azocan-1-yl)quinazolin-2-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
CID 66903579

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine?
The IUPAC name of ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine (CID 178089561) is ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine.
What is the SMILES notation for ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine?
The canonical SMILES for ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine is CC.Fc1ccc(CNc2nc(N3CC(C(F)(F)F)C3)c3ccccc3n2)cn1.
What is the InChIKey of ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine?
The InChIKey is OITWRXCYGXOKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5.C2H6/c19-15-6-5-11(7-23-15)8-24-17-25-14-4-2-1-3-13(14)16(26-17)27-9-12(10-27)18(20,21)22;1-2/h1-7,12H,8-10H2,(H,24,25,26);1-2H3.
What are the key properties of ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine?
ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine has a molecular weight of 407.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(6-fluoro-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)azetidin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 178089561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).