(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide

C27H27ClFN5O4 — CID 22269928

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
SMILESCC1CN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC(=O)O1
InChIInChI=1S/C27H27ClFN5O4/c1-16-12-34(13-26(36)38-16)8-2-3-25(35)33-23-10-19-22(11-24(23)37-14-17-4-5-17)30-15-31-27(19)32-18-6-7-21(29)20(28)9-18/h2-3,6-7,9-11,15-17H,4-5,8,12-14H2,1H3,(H,33,35)(H,30,31,32)/b3-2+
InChIKeyCCOKBACMAWRBJZ-NSCUHMNNSA-N
MW540.00 g/mol
LogP4.70
Rot. Bonds9

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide (PubChem CID 22269928) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
PubChem CID22269928
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
SMILESCC1CN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC(=O)O1
InChIInChI=1S/C27H27ClFN5O4/c1-16-12-34(13-26(36)38-16)8-2-3-25(35)33-23-10-19-22(11-24(23)37-14-17-4-5-17)30-15-31-27(19)32-18-6-7-21(29)20(28)9-18/h2-3,6-7,9-11,15-17H,4-5,8,12-14H2,1H3,(H,33,35)(H,30,31,32)/b3-2+
InChIKeyCCOKBACMAWRBJZ-NSCUHMNNSA-N
XLogP4.70
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 54.70
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-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide
CID 69372836
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[(2S)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70041470
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
CID 76663329
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
CID 69372584
(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-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[2-(2,2-dimethyl-6-oxomorpholin-4-yl)acetyl]piperazin-1-yl]but-2-enamide
CID 69374331
4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 123406999
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 69373390
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide
CID 23159413
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide (CID 22269928) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide is CC1CN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC(=O)O1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide?
The InChIKey is CCOKBACMAWRBJZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-16-12-34(13-26(36)38-16)8-2-3-25(35)33-23-10-19-22(11-24(23)37-14-17-4-5-17)30-15-31-27(19)32-18-6-7-21(29)20(28)9-18/h2-3,6-7,9-11,15-17H,4-5,8,12-14H2,1H3,(H,33,35)(H,30,31,32)/b3-2+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide has a molecular weight of 540.00 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide is sourced from PubChem (CID 22269928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).