4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide

C35H55N5O3 — CID 54139960

IUPAC4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
SMILESCCCCN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N(C1CCCCC1)C1CCCC1)C(N)=N2)C1CCCCC1
InChIInChI=1S/C35H55N5O3/c1-2-3-22-39(28-13-6-4-7-14-28)33(41)19-12-23-43-31-20-21-32-27(24-31)25-38(35(36)37-32)26-34(42)40(30-17-10-11-18-30)29-15-8-5-9-16-29/h20-21,24,28-30H,2-19,22-23,25-26H2,1H3,(H2,36,37)
InChIKeyOAKCHBXVZJSVAX-UHFFFAOYSA-N
MW593.86 g/mol
LogP6.67
Rot. Bonds13

About 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide

4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide (PubChem CID 54139960) has the molecular formula C35H55N5O3 and a molecular weight of 593.86 g/mol. Its IUPAC name is 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide.

Molecular Properties

Compound Name4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
PubChem CID54139960
Molecular FormulaC35H55N5O3
Molecular Weight593.86 g/mol
Exact Mass593.43
IUPAC Name4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
SMILESCCCCN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N(C1CCCCC1)C1CCCC1)C(N)=N2)C1CCCCC1
InChIInChI=1S/C35H55N5O3/c1-2-3-22-39(28-13-6-4-7-14-28)33(41)19-12-23-43-31-20-21-32-27(24-31)25-38(35(36)37-32)26-34(42)40(30-17-10-11-18-30)29-15-8-5-9-16-29/h20-21,24,28-30H,2-19,22-23,25-26H2,1H3,(H2,36,37)
InChIKeyOAKCHBXVZJSVAX-UHFFFAOYSA-N
XLogP6.67
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
CID 70434657
3-[cyclohexyl-[5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]pentanoyl]amino]propyl acetate
CID 135626539
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
CID 70061853
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
4-[[2-amino-3-(1-morpholin-4-yl-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide
CID 88645451
4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
CID 57312415
[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 70412593
N-cyclopentyl-N-methyl-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626472
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
1-[cyclohexyl-[6-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]hexanoyl]amino]propyl acetate
CID 135626469
ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
CID 135887904
(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
CID 70051032

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide?
The IUPAC name of 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide (CID 54139960) is 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide.
What is the SMILES notation for 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide?
The canonical SMILES for 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide is CCCCN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)N(C1CCCCC1)C1CCCC1)C(N)=N2)C1CCCCC1.
What is the InChIKey of 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide?
The InChIKey is OAKCHBXVZJSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N5O3/c1-2-3-22-39(28-13-6-4-7-14-28)33(41)19-12-23-43-31-20-21-32-27(24-31)25-38(35(36)37-32)26-34(42)40(30-17-10-11-18-30)29-15-8-5-9-16-29/h20-21,24,28-30H,2-19,22-23,25-26H2,1H3,(H2,36,37).
What are the key properties of 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide?
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide has a molecular weight of 593.86 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide is sourced from PubChem (CID 54139960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).