2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one

C21H14ClFN4O2 — CID 141179802

IUPAC2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one
SMILESO=C1OCCc2cn(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc21
InChIInChI=1S/C21H14ClFN4O2/c22-17-7-13(1-3-18(17)23)26-20-15-8-14(2-4-19(15)24-11-25-20)27-9-12-5-6-29-21(28)16(12)10-27/h1-4,7-11H,5-6H2,(H,24,25,26)
InChIKeyVRHUUNZVVRFWGA-UHFFFAOYSA-N
MW408.82 g/mol
LogP4.67
Rot. Bonds3

About 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one

2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one (PubChem CID 141179802) has the molecular formula C21H14ClFN4O2 and a molecular weight of 408.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one
PubChem CID141179802
Molecular FormulaC21H14ClFN4O2
Molecular Weight408.82 g/mol
Exact Mass408.08
IUPAC Name2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one
SMILESO=C1OCCc2cn(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc21
InChIInChI=1S/C21H14ClFN4O2/c22-17-7-13(1-3-18(17)23)26-20-15-8-14(2-4-19(15)24-11-25-20)27-9-12-5-6-29-21(28)16(12)10-27/h1-4,7-11H,5-6H2,(H,24,25,26)
InChIKeyVRHUUNZVVRFWGA-UHFFFAOYSA-N
XLogP4.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
CID 141179840
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 143748986
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
N-(3-chloro-4-fluorophenyl)-6-phenylselanylquinazolin-4-amine
CID 88532585
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one (CID 141179802) is 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one is O=C1OCCc2cn(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cc21.
What is the InChIKey of 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
The InChIKey is VRHUUNZVVRFWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c22-17-7-13(1-3-18(17)23)26-20-15-8-14(2-4-19(15)24-11-25-20)27-9-12-5-6-29-21(28)16(12)10-27/h1-4,7-11H,5-6H2,(H,24,25,26).
What are the key properties of 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one?
2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one has a molecular weight of 408.82 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 141179802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).