6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine

C27H32ClFN4 — CID 142811109

IUPAC6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine
SMILESC=CCCNC1CCC(Cc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2CC)CC1
InChIInChI=1S/C27H32ClFN4/c1-3-5-12-30-21-8-6-18(7-9-21)13-20-14-23-26(15-19(20)4-2)31-17-32-27(23)33-22-10-11-25(29)24(28)16-22/h3,10-11,14-18,21,30H,1,4-9,12-13H2,2H3,(H,31,32,33)
InChIKeyITGOPLASQIAKFU-UHFFFAOYSA-N
MW467.03 g/mol
LogP7.00
Rot. Bonds9

About 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine

6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine (PubChem CID 142811109) has the molecular formula C27H32ClFN4 and a molecular weight of 467.03 g/mol. Its IUPAC name is 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine.

Molecular Properties

Compound Name6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine
PubChem CID142811109
Molecular FormulaC27H32ClFN4
Molecular Weight467.03 g/mol
Exact Mass466.23
IUPAC Name6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine
SMILESC=CCCNC1CCC(Cc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2CC)CC1
InChIInChI=1S/C27H32ClFN4/c1-3-5-12-30-21-8-6-18(7-9-21)13-20-14-23-26(15-19(20)4-2)31-17-32-27(23)33-22-10-11-25(29)24(28)16-22/h3,10-11,14-18,21,30H,1,4-9,12-13H2,2H3,(H,31,32,33)
InChIKeyITGOPLASQIAKFU-UHFFFAOYSA-N
XLogP7.00
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-6-[[4-(dimethylamino)cyclohexyl]methyl]-7-methylquinazolin-4-amine
CID 142811111
N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
CID 167034840
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide
CID 88965665
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
CID 142693643
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine?
The IUPAC name of 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine (CID 142811109) is 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine.
What is the SMILES notation for 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine?
The canonical SMILES for 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine is C=CCCNC1CCC(Cc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2CC)CC1.
What is the InChIKey of 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine?
The InChIKey is ITGOPLASQIAKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4/c1-3-5-12-30-21-8-6-18(7-9-21)13-20-14-23-26(15-19(20)4-2)31-17-32-27(23)33-22-10-11-25(29)24(28)16-22/h3,10-11,14-18,21,30H,1,4-9,12-13H2,2H3,(H,31,32,33).
What are the key properties of 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine?
6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine has a molecular weight of 467.03 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(but-3-enylamino)cyclohexyl]methyl]-N-(3-chloro-4-fluorophenyl)-7-ethylquinazolin-4-amine is sourced from PubChem (CID 142811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).