N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide

C22H18ClF3N4O3 — CID 90282530

IUPACN-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CCOC1
InChIInChI=1S/C22H18ClF3N4O3/c1-11(24)22(31)30-17-6-13-16(7-18(17)33-9-12-4-5-32-8-12)27-10-28-21(13)29-15-3-2-14(25)19(23)20(15)26/h2-3,6-7,10,12H,1,4-5,8-9H2,(H,30,31)(H,27,28,29)/t12-/m1/s1
InChIKeyARNOBVJFPKJTQA-GFCCVEGCSA-N
MW478.86 g/mol
LogP5.14
Rot. Bonds7

About N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide

N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 90282530) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide
PubChem CID90282530
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC NameN-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CCOC1
InChIInChI=1S/C22H18ClF3N4O3/c1-11(24)22(31)30-17-6-13-16(7-18(17)33-9-12-4-5-32-8-12)27-10-28-21(13)29-15-3-2-14(25)19(23)20(15)26/h2-3,6-7,10,12H,1,4-5,8-9H2,(H,30,31)(H,27,28,29)/t12-/m1/s1
InChIKeyARNOBVJFPKJTQA-GFCCVEGCSA-N
XLogP5.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71512474
(E)-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-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
CID 86305766
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
CID 68659668
6-chloro-N-[3-chloro-2-fluoro-4-(oxolan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539594
1-[(3aS,6aR)-5-[4-(3-chloro-2,4-difluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
CID 118450004
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide
CID 123319478
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134271552
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
(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-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305522
(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305523
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25126087

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide (CID 90282530) is N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CCOC1.
What is the InChIKey of N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide?
The InChIKey is ARNOBVJFPKJTQA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-11(24)22(31)30-17-6-13-16(7-18(17)33-9-12-4-5-32-8-12)27-10-28-21(13)29-15-3-2-14(25)19(23)20(15)26/h2-3,6-7,10,12H,1,4-5,8-9H2,(H,30,31)(H,27,28,29)/t12-/m1/s1.
What are the key properties of N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide?
N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 478.86 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 90282530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).