3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

C15H19F3N6O2 — CID 52514874

About 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide

3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (PubChem CID 52514874) has the molecular formula C15H19F3N6O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.

Molecular Properties

• Compound Name: 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
• PubChem CID: 52514874
• Molecular Formula: C15H19F3N6O2
• Molecular Weight: 372.35 g/mol
• Exact Mass: 372.15
• IUPAC Name: 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
• SMILES: Cn1ccnc1[C@@](O)(CCNC(=O)CCNc1ncccn1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N6O2/c1-24-10-9-20-12(24)14(26,15(16,17)18)4-8-19-11(25)3-7-23-13-21-5-2-6-22-13/h2,5-6,9-10,26H,3-4,7-8H2,1H3,(H,19,25)(H,21,22,23)/t14-/m0/s1
• InChIKey: QGZBTRAFXLYUHO-AWEZNQCLSA-N
• XLogP: 0.97
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?

The IUPAC name of 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide (CID 52514874) is 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide.

What is the SMILES notation for 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?

The canonical SMILES for 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is Cn1ccnc1[C@@](O)(CCNC(=O)CCNc1ncccn1)C(F)(F)F.

What is the InChIKey of 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?

The InChIKey is QGZBTRAFXLYUHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19F3N6O2/c1-24-10-9-20-12(24)14(26,15(16,17)18)4-8-19-11(25)3-7-23-13-21-5-2-6-22-13/h2,5-6,9-10,26H,3-4,7-8H2,1H3,(H,19,25)(H,21,22,23)/t14-/m0/s1.

What are the key properties of 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide?

3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide has a molecular weight of 372.35 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide is sourced from PubChem (CID 52514874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).