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

C22H23FN4O2 — CID 10250028

IUPAC4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-14(2)25-22-24-12-18(23)20(27-22)16-8-10-17(11-9-16)21(29)26-19(13-28)15-6-4-3-5-7-15/h3-12,14,19,28H,13H2,1-2H3,(H,26,29)(H,24,25,27)/t19-/m1/s1
InChIKeyPVGFDQNLQKTTFC-LJQANCHMSA-N
MW394.45 g/mol
LogP3.57
Rot. Bonds7

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

4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 10250028) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID10250028
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-14(2)25-22-24-12-18(23)20(27-22)16-8-10-17(11-9-16)21(29)26-19(13-28)15-6-4-3-5-7-15/h3-12,14,19,28H,13H2,1-2H3,(H,26,29)(H,24,25,27)/t19-/m1/s1
InChIKeyPVGFDQNLQKTTFC-LJQANCHMSA-N
XLogP3.57
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 10250028) is 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is CC(C)Nc1ncc(F)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is PVGFDQNLQKTTFC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14(2)25-22-24-12-18(23)20(27-22)16-8-10-17(11-9-16)21(29)26-19(13-28)15-6-4-3-5-7-15/h3-12,14,19,28H,13H2,1-2H3,(H,26,29)(H,24,25,27)/t19-/m1/s1.
What are the key properties of 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 394.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 10250028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).