4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C22H23FN4O3 — CID 10047156

IUPAC4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESC[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1
InChIInChI=1S/C22H23FN4O3/c1-14(12-28)25-22-24-11-18(23)20(27-22)16-7-9-17(10-8-16)21(30)26-19(13-29)15-5-3-2-4-6-15/h2-11,14,19,28-29H,12-13H2,1H3,(H,26,30)(H,24,25,27)/t14-,19+/m0/s1
InChIKeyPBUBFRAMNRWFPO-IFXJQAMLSA-N
MW410.45 g/mol
LogP2.54
Rot. Bonds8

About 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 10047156) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID10047156
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESC[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1
InChIInChI=1S/C22H23FN4O3/c1-14(12-28)25-22-24-11-18(23)20(27-22)16-7-9-17(10-8-16)21(30)26-19(13-29)15-5-3-2-4-6-15/h2-11,14,19,28-29H,12-13H2,1H3,(H,26,30)(H,24,25,27)/t14-,19+/m0/s1
InChIKeyPBUBFRAMNRWFPO-IFXJQAMLSA-N
XLogP2.54
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide 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-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 10047156) is 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is C[C@@H](CO)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is PBUBFRAMNRWFPO-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14(12-28)25-22-24-11-18(23)20(27-22)16-7-9-17(10-8-16)21(30)26-19(13-29)15-5-3-2-4-6-15/h2-11,14,19,28-29H,12-13H2,1H3,(H,26,30)(H,24,25,27)/t14-,19+/m0/s1.
What are the key properties of 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 10047156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).