(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide

C23H22ClF2N5O2 — CID 71244629

IUPAC(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C
InChIInChI=1S/C23H22ClF2N5O2/c1-31-7-3-4-14(31)9-18(26)23(32)30-20-10-15-19(11-21(20)33-2)27-12-28-22(15)29-13-5-6-17(25)16(24)8-13/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,30,32)(H,27,28,29)/b18-9-/t14-/m0/s1
InChIKeyHHTHPZQFJGXLEG-WXARJGPPSA-N
MW473.91 g/mol
LogP5.06
Rot. Bonds6

About (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 71244629) has the molecular formula C23H22ClF2N5O2 and a molecular weight of 473.91 g/mol. Its IUPAC name is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
PubChem CID71244629
Molecular FormulaC23H22ClF2N5O2
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C
InChIInChI=1S/C23H22ClF2N5O2/c1-31-7-3-4-14(31)9-18(26)23(32)30-20-10-15-19(11-21(20)33-2)27-12-28-22(15)29-13-5-6-17(25)16(24)8-13/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,30,32)(H,27,28,29)/b18-9-/t14-/m0/s1
InChIKeyHHTHPZQFJGXLEG-WXARJGPPSA-N
XLogP5.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.91
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 75304233
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
(E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 166086328
(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305913
(E)-4-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305914
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170169210
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-fluoro-4-[3-(2-methoxyethoxy)pyrrolidin-1-yl]but-2-enamide
CID 123770241
(2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 174206911

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 71244629) is (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/[C@@H]1CCCN1C.
What is the InChIKey of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide?
The InChIKey is HHTHPZQFJGXLEG-WXARJGPPSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2/c1-31-7-3-4-14(31)9-18(26)23(32)30-20-10-15-19(11-21(20)33-2)27-12-28-22(15)29-13-5-6-17(25)16(24)8-13/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,30,32)(H,27,28,29)/b18-9-/t14-/m0/s1.
What are the key properties of (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide?
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 473.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 71244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).