2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

C27H33FN4O3 — CID 163927970

IUPAC2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(CCCCF)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C27H33FN4O3/c1-31(18-26(33)34)20-10-11-23-22(17-20)27(30-25(29-23)9-5-6-14-28)32-15-12-19(13-16-32)21-7-3-4-8-24(21)35-2/h3-4,7-8,10-11,17,19H,5-6,9,12-16,18H2,1-2H3,(H,33,34)
InChIKeyRGDRPRJACWVLIM-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.84
Rot. Bonds10

About 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (PubChem CID 163927970) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
PubChem CID163927970
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(CCCCF)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C27H33FN4O3/c1-31(18-26(33)34)20-10-11-23-22(17-20)27(30-25(29-23)9-5-6-14-28)32-15-12-19(13-16-32)21-7-3-4-8-24(21)35-2/h3-4,7-8,10-11,17,19H,5-6,9,12-16,18H2,1-2H3,(H,33,34)
InChIKeyRGDRPRJACWVLIM-UHFFFAOYSA-N
XLogP4.84
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.84
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

2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetaldehyde
CID 144986141
2-cyclopentyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
CID 118617719
ethane;N-(2-methoxyethyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-phenylquinazolin-6-amine
CID 144986130
2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
CID 118617784
2-[[2-cyclopropyl-4-[4-(4-fluoro-2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
CID 118610435
ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine
CID 144986109
ethane;ethyl 2-[[1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 144986131
(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617781
[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol
CID 130356430
(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 130339637
2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine
CID 118610376
2-cyclopentyl-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine;4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]-2-(1-fluorocyclopentyl)-N-methyl-N-(2-morpholin-4-ylethyl)quinazolin-6-amine;2-[[4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]-2-(1-fluorocyclopentyl)quinazolin-6-yl]-methylamino]ethanol;2-[[2-(1-fluorocyclopentyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
CID 159033519

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (CID 163927970) is 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is COc1ccccc1C1CCN(c2nc(CCCCF)nc3ccc(N(C)CC(=O)O)cc23)CC1.
What is the InChIKey of 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The InChIKey is RGDRPRJACWVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-31(18-26(33)34)20-10-11-23-22(17-20)27(30-25(29-23)9-5-6-14-28)32-15-12-19(13-16-32)21-7-3-4-8-24(21)35-2/h3-4,7-8,10-11,17,19H,5-6,9,12-16,18H2,1-2H3,(H,33,34).
What are the key properties of 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid has a molecular weight of 480.58 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 163927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).