4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide

C25H27ClFN5O3 — CID 126699525

IUPAC4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide
SMILESCNCCNC(=O)C1=CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-28-10-11-29-25(33)15-6-8-16(9-7-15)35-22-12-17-20(13-21(22)34-2)30-14-31-24(17)32-19-5-3-4-18(26)23(19)27/h3-6,12-14,16,28H,7-11H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyBQGFKFLNKWTPJR-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.37
Rot. Bonds9

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide (PubChem CID 126699525) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide
PubChem CID126699525
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide
SMILESCNCCNC(=O)C1=CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-28-10-11-29-25(33)15-6-8-16(9-7-15)35-22-12-17-20(13-21(22)34-2)30-14-31-24(17)32-19-5-3-4-18(26)23(19)27/h3-6,12-14,16,28H,7-11H2,1-2H3,(H,29,33)(H,30,31,32)
InChIKeyBQGFKFLNKWTPJR-UHFFFAOYSA-N
XLogP4.37
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(methylamino)ethyl]cyclohexene-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid
CID 123547271
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843
(2S,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 58815379
3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
CID 67330422
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
CID 71029076
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide?
The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide (CID 126699525) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide?
The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide is CNCCNC(=O)C1=CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide?
The InChIKey is BQGFKFLNKWTPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-28-10-11-29-25(33)15-6-8-16(9-7-15)35-22-12-17-20(13-21(22)34-2)30-14-31-24(17)32-19-5-3-4-18(26)23(19)27/h3-6,12-14,16,28H,7-11H2,1-2H3,(H,29,33)(H,30,31,32).
What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide?
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide has a molecular weight of 499.97 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(methylamino)ethyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 126699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).