5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid

C20H19FN4O2 — CID 142798648

IUPAC5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN4O2/c21-13-3-1-2-12(8-13)14-6-7-25(10-17(14)22)18-5-4-15(20(26)27)19-16(18)9-23-11-24-19/h1-5,8-9,11,14,17H,6-7,10,22H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyLAGCQXQQNANPEO-PBHICJAKSA-N
MW366.40 g/mol
LogP2.79
Rot. Bonds3

About 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid

5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid (PubChem CID 142798648) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
PubChem CID142798648
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
SMILESN[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN4O2/c21-13-3-1-2-12(8-13)14-6-7-25(10-17(14)22)18-5-4-15(20(26)27)19-16(18)9-23-11-24-19/h1-5,8-9,11,14,17H,6-7,10,22H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyLAGCQXQQNANPEO-PBHICJAKSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
CID 142798652
N-[1-(8-acetylquinazolin-5-yl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 123225933
2-(3-fluorophenyl)cyclobutan-1-amine
CID 81014796
(3S,4R)-4-(3-fluorophenyl)-1-methylpyrrolidin-3-amine
CID 96623121
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312
1-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 146092639
(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride
CID 118128580
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
4-[[4-(3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
CID 66715280
1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 66871810
(5-chloropyrimidin-4-yl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129350305

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The IUPAC name of 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid (CID 142798648) is 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid.
What is the SMILES notation for 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The canonical SMILES for 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid is N[C@H]1CN(c2ccc(C(=O)O)c3ncncc23)CC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
The InChIKey is LAGCQXQQNANPEO-PBHICJAKSA-N. The full InChI is InChI=1S/C20H19FN4O2/c21-13-3-1-2-12(8-13)14-6-7-25(10-17(14)22)18-5-4-15(20(26)27)19-16(18)9-23-11-24-19/h1-5,8-9,11,14,17H,6-7,10,22H2,(H,26,27)/t14-,17+/m1/s1.
What are the key properties of 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid?
5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142798648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).