4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide

C30H39N5O4 — CID 66627956

IUPAC4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
SMILESCOCCN(CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OCC1CC1)CCOC
InChIInChI=1S/C30H39N5O4/c1-22(24-8-5-4-6-9-24)33-30-25-18-27(28(39-20-23-11-12-23)19-26(25)31-21-32-30)34-29(36)10-7-13-35(14-16-37-2)15-17-38-3/h4-10,18-19,21-23H,11-17,20H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyAZHVHFBKXHCSIL-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.68
Rot. Bonds16

About 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide

4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide (PubChem CID 66627956) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
PubChem CID66627956
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
SMILESCOCCN(CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OCC1CC1)CCOC
InChIInChI=1S/C30H39N5O4/c1-22(24-8-5-4-6-9-24)33-30-25-18-27(28(39-20-23-11-12-23)19-26(25)31-21-32-30)34-29(36)10-7-13-35(14-16-37-2)15-17-38-3/h4-10,18-19,21-23H,11-17,20H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyAZHVHFBKXHCSIL-UHFFFAOYSA-N
XLogP4.68
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide
CID 69133751
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 66936910
7-(cyclopropylmethoxy)-6-N-[4-[2-methoxyethyl(methyl)amino]-1-pentoxybut-2-enyl]-4-N-[(1R)-1-phenylethyl]quinazoline-4,6-diamine
CID 150365741
tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
CID 70039628
(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
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2-methoxypropyl(methyl)amino]but-2-enamide
CID 57182832
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
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide
CID 22270192
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
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 90947863

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide (CID 66627956) is 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide is COCCN(CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OCC1CC1)CCOC.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide?
The InChIKey is AZHVHFBKXHCSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-22(24-8-5-4-6-9-24)33-30-25-18-27(28(39-20-23-11-12-23)19-26(25)31-21-32-30)34-29(36)10-7-13-35(14-16-37-2)15-17-38-3/h4-10,18-19,21-23H,11-17,20H2,1-3H3,(H,34,36)(H,31,32,33).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide?
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide has a molecular weight of 533.67 g/mol, XLogP of 4.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 66627956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).