N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide

C26H29ClFN5O4 — CID 20819713

IUPACN-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1)N1CCCC1
InChIInChI=1S/C26H29ClFN5O4/c27-20-13-17(3-4-21(20)28)32-25-19-14-24(37-18-5-10-35-11-6-18)23(15-22(19)30-16-31-25)36-12-7-29-26(34)33-8-1-2-9-33/h3-4,13-16,18H,1-2,5-12H2,(H,29,34)(H,30,31,32)
InChIKeyLBFQSBMMWXNJQP-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.91
Rot. Bonds8

About N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide

N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide (PubChem CID 20819713) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
PubChem CID20819713
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC NameN-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1)N1CCCC1
InChIInChI=1S/C26H29ClFN5O4/c27-20-13-17(3-4-21(20)28)32-25-19-14-24(37-18-5-10-35-11-6-18)23(15-22(19)30-16-31-25)36-12-7-29-26(34)33-8-1-2-9-33/h3-4,13-16,18H,1-2,5-12H2,(H,29,34)(H,30,31,32)
InChIKeyLBFQSBMMWXNJQP-UHFFFAOYSA-N
XLogP4.91
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
CID 87434666
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
CID 142785443
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 122422254
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide (CID 20819713) is N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide is O=C(NCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOCC1)N1CCCC1.
What is the InChIKey of N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide?
The InChIKey is LBFQSBMMWXNJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c27-20-13-17(3-4-21(20)28)32-25-19-14-24(37-18-5-10-35-11-6-18)23(15-22(19)30-16-31-25)36-12-7-29-26(34)33-8-1-2-9-33/h3-4,13-16,18H,1-2,5-12H2,(H,29,34)(H,30,31,32).
What are the key properties of N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide?
N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide has a molecular weight of 530.00 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 20819713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).