4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

C23H25ClN4O3 — CID 70036215

IUPAC4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(Nc2nc(NCC3CCC(C(=O)O)CC3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C23H25ClN4O3/c1-31-18-4-2-3-17(12-18)26-23-27-20-10-9-16(24)11-19(20)21(28-23)25-13-14-5-7-15(8-6-14)22(29)30/h2-4,9-12,14-15H,5-8,13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyWYFQUNBYVGGHFI-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.34
Rot. Bonds7

About 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70036215) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID70036215
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(Nc2nc(NCC3CCC(C(=O)O)CC3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C23H25ClN4O3/c1-31-18-4-2-3-17(12-18)26-23-27-20-10-9-16(24)11-19(20)21(28-23)25-13-14-5-7-15(8-6-14)22(29)30/h2-4,9-12,14-15H,5-8,13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyWYFQUNBYVGGHFI-UHFFFAOYSA-N
XLogP5.34
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine;hydrochloride
CID 2951909
4-[[[6,7-dimethoxy-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 142260579
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
N-[(4-aminocyclohexyl)methyl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
CID 69238315
methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
CID 91359688
methyl 6-chloro-4-[2-(3-methoxyanilino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113143
6-chloro-4-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]quinazoline-2,4-diamine
CID 25178759
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
6-chloro-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80762521
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 70036215) is 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cccc(Nc2nc(NCC3CCC(C(=O)O)CC3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WYFQUNBYVGGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-31-18-4-2-3-17(12-18)26-23-27-20-10-9-16(24)11-19(20)21(28-23)25-13-14-5-7-15(8-6-14)22(29)30/h2-4,9-12,14-15H,5-8,13H2,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 440.93 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-2-(3-methoxyanilino)quinazolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70036215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).