3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid

C20H19F2N5O2 — CID 155391698

IUPAC3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
SMILESNc1ccc(-c2ccc3nc(NC4CCCN(C(=O)O)C4)ncc3c2)c(F)c1F
InChIInChI=1S/C20H19F2N5O2/c21-17-14(4-5-15(23)18(17)22)11-3-6-16-12(8-11)9-24-19(26-16)25-13-2-1-7-27(10-13)20(28)29/h3-6,8-9,13H,1-2,7,10,23H2,(H,28,29)(H,24,25,26)
InChIKeyJKQRGNFAKBRVTE-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.71
Rot. Bonds3

About 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid

3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 155391698) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID155391698
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
SMILESNc1ccc(-c2ccc3nc(NC4CCCN(C(=O)O)C4)ncc3c2)c(F)c1F
InChIInChI=1S/C20H19F2N5O2/c21-17-14(4-5-15(23)18(17)22)11-3-6-16-12(8-11)9-24-19(26-16)25-13-2-1-7-27(10-13)20(28)29/h3-6,8-9,13H,1-2,7,10,23H2,(H,28,29)(H,24,25,26)
InChIKeyJKQRGNFAKBRVTE-UHFFFAOYSA-N
XLogP3.71
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 155391697
3-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylic acid
CID 155391404
3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 175220828
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175135859
3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475786
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
CID 155341641
(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175504895
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676
(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976620
(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 138731777

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid (CID 155391698) is 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid is Nc1ccc(-c2ccc3nc(NC4CCCN(C(=O)O)C4)ncc3c2)c(F)c1F.
What is the InChIKey of 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is JKQRGNFAKBRVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-17-14(4-5-15(23)18(17)22)11-3-6-16-12(8-11)9-24-19(26-16)25-13-2-1-7-27(10-13)20(28)29/h3-6,8-9,13H,1-2,7,10,23H2,(H,28,29)(H,24,25,26).
What are the key properties of 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155391698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).