N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine

C22H16ClFIN3O — CID 126723913

IUPACN-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
SMILESC#C/C(F)=C(\C=C/C)COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl
InChIInChI=1S/C22H16ClFIN3O/c1-3-5-14(19(24)4-2)12-29-21-9-7-16(11-18(21)23)28-22-17-10-15(25)6-8-20(17)26-13-27-22/h2-3,5-11,13H,12H2,1H3,(H,26,27,28)/b5-3-,19-14-
InChIKeyXZCZIYHCDUOQPS-OSFOSZBESA-N
MW519.75 g/mol
LogP6.44
Rot. Bonds6

About N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine

N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine (PubChem CID 126723913) has the molecular formula C22H16ClFIN3O and a molecular weight of 519.75 g/mol. Its IUPAC name is N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
PubChem CID126723913
Molecular FormulaC22H16ClFIN3O
Molecular Weight519.75 g/mol
Exact Mass519.00
IUPAC NameN-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
SMILESC#C/C(F)=C(\C=C/C)COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl
InChIInChI=1S/C22H16ClFIN3O/c1-3-5-14(19(24)4-2)12-29-21-9-7-16(11-18(21)23)28-22-17-10-15(25)6-8-20(17)26-13-27-22/h2-3,5-11,13H,12H2,1H3,(H,26,27,28)/b5-3-,19-14-
InChIKeyXZCZIYHCDUOQPS-OSFOSZBESA-N
XLogP6.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
CID 71556919
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]but-2-yn-1-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
CID 160736344
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
CID 143005183
1-[4-[3-chloro-4-[(Z)-2-methyliminopent-3-enoxy]anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)pyrrole-3-carbaldehyde;ethane
CID 143748899
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide
CID 143005184
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
CID 71556124
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
4-N-[3-chloro-4-(furan-3-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 67600221

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine (CID 126723913) is N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine is C#C/C(F)=C(\C=C/C)COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine?
The InChIKey is XZCZIYHCDUOQPS-OSFOSZBESA-N. The full InChI is InChI=1S/C22H16ClFIN3O/c1-3-5-14(19(24)4-2)12-29-21-9-7-16(11-18(21)23)28-22-17-10-15(25)6-8-20(17)26-13-27-22/h2-3,5-11,13H,12H2,1H3,(H,26,27,28)/b5-3-,19-14-.
What are the key properties of N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine?
N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine has a molecular weight of 519.75 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine is sourced from PubChem (CID 126723913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).