(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide

C26H29N5O4 — CID 70040116

IUPAC(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
SMILESCOc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1NC(=O)/C=C/CN1CCOC(=O)[C@@H]1C
InChIInChI=1S/C26H29N5O4/c1-17(19-8-5-4-6-9-19)29-25-20-14-22(23(34-3)15-21(20)27-16-28-25)30-24(32)10-7-11-31-12-13-35-26(33)18(31)2/h4-10,14-18H,11-13H2,1-3H3,(H,30,32)(H,27,28,29)/b10-7+/t17-,18+/m1/s1
InChIKeyJAAZCDNQPZKOGW-WGDYAQENSA-N
MW475.55 g/mol
LogP3.55
Rot. Bonds8

About (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide

(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide (PubChem CID 70040116) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
PubChem CID70040116
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
SMILESCOc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1NC(=O)/C=C/CN1CCOC(=O)[C@@H]1C
InChIInChI=1S/C26H29N5O4/c1-17(19-8-5-4-6-9-19)29-25-20-14-22(23(34-3)15-21(20)27-16-28-25)30-24(32)10-7-11-31-12-13-35-26(33)18(31)2/h4-10,14-18H,11-13H2,1-3H3,(H,30,32)(H,27,28,29)/b10-7+/t17-,18+/m1/s1
InChIKeyJAAZCDNQPZKOGW-WGDYAQENSA-N
XLogP3.55
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 54492166
tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
CID 70039628
N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 66936910
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956
(2,6-dimethylmorpholin-4-yl)-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methanone
CID 59837948
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
CID 56974187
[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 59837956
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)but-2-enamide
CID 123365106

Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide (CID 70040116) is (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide is COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1NC(=O)/C=C/CN1CCOC(=O)[C@@H]1C.
What is the InChIKey of (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide?
The InChIKey is JAAZCDNQPZKOGW-WGDYAQENSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17(19-8-5-4-6-9-19)29-25-20-14-22(23(34-3)15-21(20)27-16-28-25)30-24(32)10-7-11-31-12-13-35-26(33)18(31)2/h4-10,14-18H,11-13H2,1-3H3,(H,30,32)(H,27,28,29)/b10-7+/t17-,18+/m1/s1.
What are the key properties of (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide?
(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide is sourced from PubChem (CID 70040116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).