2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine

C27H27FN4 — CID 142127175

IUPAC2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine
SMILESC#Cc1ccccc1C1N=C(NC(C)c2cc(F)ccc2NCCC)c2ccccc2N1
InChIInChI=1S/C27H27FN4/c1-4-16-29-24-15-14-20(28)17-23(24)18(3)30-27-22-12-8-9-13-25(22)31-26(32-27)21-11-7-6-10-19(21)5-2/h2,6-15,17-18,26,29,31H,4,16H2,1,3H3,(H,30,32)
InChIKeyNUDURRAKSHHNKY-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.85
Rot. Bonds6

About 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine

2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 142127175) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine
PubChem CID142127175
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine
SMILESC#Cc1ccccc1C1N=C(NC(C)c2cc(F)ccc2NCCC)c2ccccc2N1
InChIInChI=1S/C27H27FN4/c1-4-16-29-24-15-14-20(28)17-23(24)18(3)30-27-22-12-8-9-13-25(22)31-26(32-27)21-11-7-6-10-19(21)5-2/h2,6-15,17-18,26,29,31H,4,16H2,1,3H3,(H,30,32)
InChIKeyNUDURRAKSHHNKY-UHFFFAOYSA-N
XLogP5.85
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine (CID 142127175) is 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine is C#Cc1ccccc1C1N=C(NC(C)c2cc(F)ccc2NCCC)c2ccccc2N1.
What is the InChIKey of 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is NUDURRAKSHHNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4/c1-4-16-29-24-15-14-20(28)17-23(24)18(3)30-27-22-12-8-9-13-25(22)31-26(32-27)21-11-7-6-10-19(21)5-2/h2,6-15,17-18,26,29,31H,4,16H2,1,3H3,(H,30,32).
What are the key properties of 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine?
2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 426.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynylphenyl)-N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142127175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).