N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C25H30ClN5O3 — CID 90947863

IUPACN-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncnc(N[C@H](COC)c3ccc(Cl)cc3)c2cc1NC(=O)C=CCN(C)C
InChIInChI=1S/C25H30ClN5O3/c1-5-34-23-14-20-19(13-21(23)29-24(32)7-6-12-31(2)3)25(28-16-27-20)30-22(15-33-4)17-8-10-18(26)11-9-17/h6-11,13-14,16,22H,5,12,15H2,1-4H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
InChIKeyPCEHPQJFQIHBCC-JOCHJYFZSA-N
MW484.00 g/mol
LogP4.54
Rot. Bonds11

About N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 90947863) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID90947863
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC NameN-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncnc(N[C@H](COC)c3ccc(Cl)cc3)c2cc1NC(=O)C=CCN(C)C
InChIInChI=1S/C25H30ClN5O3/c1-5-34-23-14-20-19(13-21(23)29-24(32)7-6-12-31(2)3)25(28-16-27-20)30-22(15-33-4)17-8-10-18(26)11-9-17/h6-11,13-14,16,22H,5,12,15H2,1-4H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
InChIKeyPCEHPQJFQIHBCC-JOCHJYFZSA-N
XLogP4.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 59322575
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide;hydrate
CID 177208885
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-[3-chloro-4-(2-methylsulfinylethylamino)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900270
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 90947863) is N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncnc(N[C@H](COC)c3ccc(Cl)cc3)c2cc1NC(=O)C=CCN(C)C.
What is the InChIKey of N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PCEHPQJFQIHBCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-5-34-23-14-20-19(13-21(23)29-24(32)7-6-12-31(2)3)25(28-16-27-20)30-22(15-33-4)17-8-10-18(26)11-9-17/h6-11,13-14,16,22H,5,12,15H2,1-4H3,(H,29,32)(H,27,28,30)/t22-/m1/s1.
What are the key properties of N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 484.00 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 90947863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).