1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

C21H19ClFN5O — CID 166538883

IUPAC1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)CC1
InChIInChI=1S/C21H19ClFN5O/c1-2-19(29)28-10-8-27(9-11-28)14-6-7-17-15(12-14)21(25-13-24-17)26-18-5-3-4-16(22)20(18)23/h2-7,12-13H,1,8-11H2,(H,24,25,26)
InChIKeyXRQPFSAIOWDQBK-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166538883) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166538883
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)CC1
InChIInChI=1S/C21H19ClFN5O/c1-2-19(29)28-10-8-27(9-11-28)14-6-7-17-15(12-14)21(25-13-24-17)26-18-5-3-4-16(22)20(18)23/h2-7,12-13H,1,8-11H2,(H,24,25,26)
InChIKeyXRQPFSAIOWDQBK-UHFFFAOYSA-N
XLogP4.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
N-(3-chloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166540128
1-[(1S)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[4.1.0]heptan-3-yl]prop-2-en-1-one
CID 166539227
1-[(1R)-1-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 166539918
1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538571
1-[4-[4-[(6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166539996
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 166539184
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
CID 166539807
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
1-[3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166539705

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166538883) is 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XRQPFSAIOWDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-2-19(29)28-10-8-27(9-11-28)14-6-7-17-15(12-14)21(25-13-24-17)26-18-5-3-4-16(22)20(18)23/h2-7,12-13H,1,8-11H2,(H,24,25,26).
What are the key properties of 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 411.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).