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'}

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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).