(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C21H23F2N7O3 — CID 154976620

IUPAC(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCC(C)n1c(=O)c(-c2ccc(N)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21
InChIInChI=1S/C21H23F2N7O3/c1-10(2)30-18-16(27-17(19(30)31)11-3-4-15(24)14(23)5-11)7-25-20(28-18)26-13-6-12(22)8-29(9-13)21(32)33/h3-5,7,10,12-13H,6,8-9,24H2,1-2H3,(H,32,33)(H,25,26,28)/t12-,13-/m0/s1
InChIKeyXUMQEXSBRILMJD-STQMWFEESA-N
MW459.46 g/mol
LogP2.66
Rot. Bonds4

About (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 154976620) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID154976620
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCC(C)n1c(=O)c(-c2ccc(N)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21
InChIInChI=1S/C21H23F2N7O3/c1-10(2)30-18-16(27-17(19(30)31)11-3-4-15(24)14(23)5-11)7-25-20(28-18)26-13-6-12(22)8-29(9-13)21(32)33/h3-5,7,10,12-13H,6,8-9,24H2,1-2H3,(H,32,33)(H,25,26,28)/t12-,13-/m0/s1
InChIKeyXUMQEXSBRILMJD-STQMWFEESA-N
XLogP2.66
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976764
[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid
CID 154976605
N-[4-(2-amino-7-oxo-8-propan-2-ylpteridin-6-yl)-2-fluorophenyl]-1-(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methanesulfonamide
CID 163854355
3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 155391698
(3S)-3-[[6-(4-amino-2,3-difluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 155391697
2-amino-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfanylamino]phenyl]-8-propan-2-ylpteridin-7-one
CID 154981089
(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976706
(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122512
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 178181206
tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 175179816
3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
CID 154981134

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 154976620) is (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is CC(C)n1c(=O)c(-c2ccc(N)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21.
What is the InChIKey of (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is XUMQEXSBRILMJD-STQMWFEESA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-10(2)30-18-16(27-17(19(30)31)11-3-4-15(24)14(23)5-11)7-25-20(28-18)26-13-6-12(22)8-29(9-13)21(32)33/h3-5,7,10,12-13H,6,8-9,24H2,1-2H3,(H,32,33)(H,25,26,28)/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 154976620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).