(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide

C28H35N5O4 — CID 69133751

IUPAC(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide
SMILESCOCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1OCC1CC1)CCOC
InChIInChI=1S/C28H35N5O4/c1-35-15-13-33(14-16-36-2)12-6-9-27(34)32-25-17-23-24(18-26(25)37-19-21-10-11-21)29-20-30-28(23)31-22-7-4-3-5-8-22/h3-9,17-18,20-21H,10-16,19H2,1-2H3,(H,32,34)(H,29,30,31)/b9-6+
InChIKeyFHNOBUJIXOTRQQ-RMKNXTFCSA-N
MW505.62 g/mol
LogP4.25
Rot. Bonds15

About (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide

(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide (PubChem CID 69133751) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide
PubChem CID69133751
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide
SMILESCOCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1OCC1CC1)CCOC
InChIInChI=1S/C28H35N5O4/c1-35-15-13-33(14-16-36-2)12-6-9-27(34)32-25-17-23-24(18-26(25)37-19-21-10-11-21)29-20-30-28(23)31-22-7-4-3-5-8-22/h3-9,17-18,20-21H,10-16,19H2,1-2H3,(H,32,34)(H,29,30,31)/b9-6+
InChIKeyFHNOBUJIXOTRQQ-RMKNXTFCSA-N
XLogP4.25
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.25
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

4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid
CID 18765557
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[cyclopropylmethyl(methyl)amino]but-2-enamide
CID 23159391
dimethyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
CID 67024529
dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
CID 22270072
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide
CID 22270192
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2-methoxypropyl(methyl)amino]but-2-enamide
CID 57182832
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide
CID 22989499
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2S)-2-hydroxypropyl]amino]acetate
CID 68656862

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide (CID 69133751) is (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide is COCCN(C/C=C/C(=O)Nc1cc2c(Nc3ccccc3)ncnc2cc1OCC1CC1)CCOC.
What is the InChIKey of (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide?
The InChIKey is FHNOBUJIXOTRQQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-35-15-13-33(14-16-36-2)12-6-9-27(34)32-25-17-23-24(18-26(25)37-19-21-10-11-21)29-20-30-28(23)31-22-7-4-3-5-8-22/h3-9,17-18,20-21H,10-16,19H2,1-2H3,(H,32,34)(H,29,30,31)/b9-6+.
What are the key properties of (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide?
(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide has a molecular weight of 505.62 g/mol, XLogP of 4.25, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide is sourced from PubChem (CID 69133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).