4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide

C27H35ClFN5O4 — CID 143021863

IUPAC4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide
SMILESCCOCCCCNC(=O)CCC(CNC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C27H35ClFN5O4/c1-4-37-13-6-5-12-31-25(35)11-10-18(16-30-2)38-24-14-19-22(15-23(24)36-3)32-17-33-27(19)34-21-9-7-8-20(28)26(21)29/h7-9,14-15,17-18,30H,4-6,10-13,16H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyRMWPLIRUDNRJMH-UHFFFAOYSA-N
MW548.06 g/mol
LogP4.85
Rot. Bonds16

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide (PubChem CID 143021863) has the molecular formula C27H35ClFN5O4 and a molecular weight of 548.06 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide.

Molecular Properties

Compound Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide
PubChem CID143021863
Molecular FormulaC27H35ClFN5O4
Molecular Weight548.06 g/mol
Exact Mass547.24
IUPAC Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide
SMILESCCOCCCCNC(=O)CCC(CNC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C27H35ClFN5O4/c1-4-37-13-6-5-12-31-25(35)11-10-18(16-30-2)38-24-14-19-22(15-23(24)36-3)32-17-33-27(19)34-21-9-7-8-20(28)26(21)29/h7-9,14-15,17-18,30H,4-6,10-13,16H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyRMWPLIRUDNRJMH-UHFFFAOYSA-N
XLogP4.85
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide with MolForge

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Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
CID 143021806
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800
(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid
CID 123547271
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine
CID 172621914
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide?
The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide (CID 143021863) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide.
What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide?
The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide is CCOCCCCNC(=O)CCC(CNC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide?
The InChIKey is RMWPLIRUDNRJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O4/c1-4-37-13-6-5-12-31-25(35)11-10-18(16-30-2)38-24-14-19-22(15-23(24)36-3)32-17-33-27(19)34-21-9-7-8-20(28)26(21)29/h7-9,14-15,17-18,30H,4-6,10-13,16H2,1-3H3,(H,31,35)(H,32,33,34).
What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide?
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide has a molecular weight of 548.06 g/mol, XLogP of 4.85, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide is sourced from PubChem (CID 143021863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).