4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid

C29H29FN4O3 — CID 70328118

IUPAC4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C29H29FN4O3/c30-23-11-12-26-25(18-23)29(31-13-3-6-27(35)36)33-28(32-26)21-9-7-20(8-10-21)24-5-2-1-4-22(24)19-34-14-16-37-17-15-34/h1-2,4-5,7-12,18H,3,6,13-17,19H2,(H,35,36)(H,31,32,33)
InChIKeyZESSEAULVLLEFK-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.21
Rot. Bonds9

About 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid

4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid (PubChem CID 70328118) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
PubChem CID70328118
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C29H29FN4O3/c30-23-11-12-26-25(18-23)29(31-13-3-6-27(35)36)33-28(32-26)21-9-7-20(8-10-21)24-5-2-1-4-22(24)19-34-14-16-37-17-15-34/h1-2,4-5,7-12,18H,3,6,13-17,19H2,(H,35,36)(H,31,32,33)
InChIKeyZESSEAULVLLEFK-UHFFFAOYSA-N
XLogP5.21
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid with MolForge

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Related Compounds

4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoic acid
CID 70327724
4-[[6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid
CID 70327728
ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate
CID 70327271
4-hydrazinyl-6-[2-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 69016574
6-methoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171352054
2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 68860928
4-[[2-(3H-benzimidazol-5-yl)phenyl]methyl]morpholine
CID 29185404
3-[[2-(4-fluorophenyl)quinazolin-4-yl]-(3-morpholin-4-ylpropyl)amino]-N-phenylpropanamide
CID 24718255
4-(3-morpholin-4-ylpropylamino)-2-(trifluoromethyl)quinazoline-6-carboxylic acid
CID 66977902
6-fluoro-N-(2-morpholin-4-ylethyl)-2-(3-morpholin-4-ylpropylamino)quinoline-4-carboxamide
CID 162651076
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 20963131
4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
CID 57411696

Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid (CID 70328118) is 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid is O=C(O)CCCNc1nc(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccc(F)cc12.
What is the InChIKey of 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
The InChIKey is ZESSEAULVLLEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c30-23-11-12-26-25(18-23)29(31-13-3-6-27(35)36)33-28(32-26)21-9-7-20(8-10-21)24-5-2-1-4-22(24)19-34-14-16-37-17-15-34/h1-2,4-5,7-12,18H,3,6,13-17,19H2,(H,35,36)(H,31,32,33).
What are the key properties of 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid?
4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid has a molecular weight of 500.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-2-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 70328118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).