4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid

C21H25FN6O3 — CID 67972439

IUPAC4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4ccc(C(=O)O)cc4)C3=O)C2)c1F
InChIInChI=1S/C21H25FN6O3/c22-17-18(23)24-12-25-19(17)27-9-1-3-15(11-27)28-10-2-4-16(20(28)29)26-14-7-5-13(6-8-14)21(30)31/h5-8,12,15-16,26H,1-4,9-11H2,(H,30,31)(H2,23,24,25)/t15-,16?/m1/s1
InChIKeyYYAPUQGBDCUIKZ-AAFJCEBUSA-N
MW428.47 g/mol
LogP1.97
Rot. Bonds5

About 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid

4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid (PubChem CID 67972439) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid
PubChem CID67972439
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4ccc(C(=O)O)cc4)C3=O)C2)c1F
InChIInChI=1S/C21H25FN6O3/c22-17-18(23)24-12-25-19(17)27-9-1-3-15(11-27)28-10-2-4-16(20(28)29)26-14-7-5-13(6-8-14)21(30)31/h5-8,12,15-16,26H,1-4,9-11H2,(H,30,31)(H2,23,24,25)/t15-,16?/m1/s1
InChIKeyYYAPUQGBDCUIKZ-AAFJCEBUSA-N
XLogP1.97
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid (CID 67972439) is 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid is Nc1ncnc(N2CCC[C@@H](N3CCCC(Nc4ccc(C(=O)O)cc4)C3=O)C2)c1F.
What is the InChIKey of 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid?
The InChIKey is YYAPUQGBDCUIKZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H25FN6O3/c22-17-18(23)24-12-25-19(17)27-9-1-3-15(11-27)28-10-2-4-16(20(28)29)26-14-7-5-13(6-8-14)21(30)31/h5-8,12,15-16,26H,1-4,9-11H2,(H,30,31)(H2,23,24,25)/t15-,16?/m1/s1.
What are the key properties of 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid?
4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid has a molecular weight of 428.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 67972439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).