1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C25H22ClN5O4 — CID 155243074

IUPAC1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H22ClN5O4/c1-3-24(32)31-7-6-16(12-31)35-22-9-18-20(10-21(22)33-2)28-13-29-25(18)30-15-4-5-19(26)17(8-15)23-11-27-14-34-23/h3-5,8-11,13-14,16H,1,6-7,12H2,2H3,(H,28,29,30)
InChIKeyYYTGTXOKGCFTBC-UHFFFAOYSA-N
MW491.94 g/mol
LogP4.86
Rot. Bonds7

About 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155243074) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155243074
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Name1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1
InChIInChI=1S/C25H22ClN5O4/c1-3-24(32)31-7-6-16(12-31)35-22-9-18-20(10-21(22)33-2)28-13-29-25(18)30-15-4-5-19(26)17(8-15)23-11-27-14-34-23/h3-5,8-11,13-14,16H,1,6-7,12H2,2H3,(H,28,29,30)
InChIKeyYYTGTXOKGCFTBC-UHFFFAOYSA-N
XLogP4.86
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
CID 11753309
N-(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)-5-[(6,7-dimethoxyquinazolin-4-yl)oxy]-1,3-benzoxazol-2-amine
CID 17755312
N-(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
CID 17755313
N-(6-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330180
N-(3-chloro-1-benzofuran-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330182
N-(4-Chlorophenyl)-5-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-1,3-Benzoxazol-2-Amine
CID 11351339
(6,7-Diethoxy-quinazolin-4-yl)-(3-oxazol-4-yl-phenyl)-amine
CID 10172616
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-oxazol-4-yl)-phenyl]-amine
CID 10992789
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-oxazol-5-yl)-phenyl]-amine
CID 10172837
US9796704, Entry 193
CID 57802754
2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
CID 134150363
US11365189, Ex. No. 11
CID 155242960

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 155243074) is 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YYTGTXOKGCFTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c1-3-24(32)31-7-6-16(12-31)35-22-9-18-20(10-21(22)33-2)28-13-29-25(18)30-15-4-5-19(26)17(8-15)23-11-27-14-34-23/h3-5,8-11,13-14,16H,1,6-7,12H2,2H3,(H,28,29,30).
What are the key properties of 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 491.94 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).