N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide

C27H29ClFN5O4 — CID 91045424

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(CCC)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C27H29ClFN5O4/c1-5-7-24(34-13-25(36)38-27(3,4)14-34)37-22-12-20-17(11-21(22)33-23(35)6-2)26(31-15-30-20)32-16-8-9-19(29)18(28)10-16/h6,8-12,15,24H,2,5,7,13-14H2,1,3-4H3,(H,33,35)(H,30,31,32)
InChIKeyUYGDPQLEIRHHNI-UHFFFAOYSA-N
MW542.01 g/mol
LogP5.43
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 91045424) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID91045424
Molecular FormulaC27H29ClFN5O4
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(CCC)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C27H29ClFN5O4/c1-5-7-24(34-13-25(36)38-27(3,4)14-34)37-22-12-20-17(11-21(22)33-23(35)6-2)26(31-15-30-20)32-16-8-9-19(29)18(28)10-16/h6,8-12,15,24H,2,5,7,13-14H2,1,3-4H3,(H,33,35)(H,30,31,32)
InChIKeyUYGDPQLEIRHHNI-UHFFFAOYSA-N
XLogP5.43
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)propoxy]quinazolin-6-yl]prop-2-enamide
CID 91291944
N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
CID 151978567
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 90702530
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
CID 90923384
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028
4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide
CID 69374331
4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5,5-dimethylmorpholin-2-one
CID 90988665
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-methyl-2-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)but-2-enamide
CID 22989510
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 90732012

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide (CID 91045424) is N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(CCC)N1CC(=O)OC(C)(C)C1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is UYGDPQLEIRHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c1-5-7-24(34-13-25(36)38-27(3,4)14-34)37-22-12-20-17(11-21(22)33-23(35)6-2)26(31-15-30-20)32-16-8-9-19(29)18(28)10-16/h6,8-12,15,24H,2,5,7,13-14H2,1,3-4H3,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 542.01 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 91045424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).