1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde

C21H16ClFN4O2 — CID 141179840

IUPAC1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cn(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1CCO
InChIInChI=1S/C21H16ClFN4O2/c22-18-7-15(1-3-19(18)23)26-21-17-8-16(2-4-20(17)24-12-25-21)27-9-13(5-6-28)14(10-27)11-29/h1-4,7-12,28H,5-6H2,(H,24,25,26)
InChIKeyICHGVEBETSZRBU-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde (PubChem CID 141179840) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
PubChem CID141179840
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cn(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1CCO
InChIInChI=1S/C21H16ClFN4O2/c22-18-7-15(1-3-19(18)23)26-21-17-8-16(2-4-20(17)24-12-25-21)27-9-13(5-6-28)14(10-27)11-29/h1-4,7-12,28H,5-6H2,(H,24,25,26)
InChIKeyICHGVEBETSZRBU-UHFFFAOYSA-N
XLogP4.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
CID 143748899
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 143748986
butane;1-[4-[4-[(4-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;methanamine;N-methylethanamine
CID 143748999
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-6,7-dihydropyrano[3,4-c]pyrrol-4-one
CID 141179802
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
2-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-3-yl]ethanol
CID 25177752

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde (CID 141179840) is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde is O=Cc1cn(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1CCO.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde?
The InChIKey is ICHGVEBETSZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c22-18-7-15(1-3-19(18)23)26-21-17-8-16(2-4-20(17)24-12-25-21)27-9-13(5-6-28)14(10-27)11-29/h1-4,7-12,28H,5-6H2,(H,24,25,26).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde?
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde has a molecular weight of 410.84 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 141179840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).