N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

C₂₀H₂₂F₃N₇O₂ — CID 118130469

About N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 118130469) has the molecular formula C₂₀H₂₂F₃N₇O₂ and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 118130469
• Molecular Formula: C₂₀H₂₂F₃N₇O₂
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.18
• IUPAC Name: N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)nc1NCc1c(F)cc(F)cc1F
• InChI: InChI=1S/C20H22F3N7O2/c1-11-5-25-20(28-14-6-26-30(8-14)9-18(32)27-12(2)10-31)29-19(11)24-7-15-16(22)3-13(21)4-17(15)23/h3-6,8,12,31H,7,9-10H2,1-2H3,(H,27,32)(H2,24,25,28,29)/t12-/m1/s1
• InChIKey: KHSIIUZJVBNLBP-GFCCVEGCSA-N
• XLogP: 2.25
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (CID 118130469) is N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is Cc1cnc(Nc2cnn(CC(=O)N[C@H](C)CO)c2)nc1NCc1c(F)cc(F)cc1F.

What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is KHSIIUZJVBNLBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-11-5-25-20(28-14-6-26-30(8-14)9-18(32)27-12(2)10-31)29-19(11)24-7-15-16(22)3-13(21)4-17(15)23/h3-6,8,12,31H,7,9-10H2,1-2H3,(H,27,32)(H2,24,25,28,29)/t12-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?

N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxypropan-2-yl]-2-[4-[[5-methyl-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 118130469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118130469 — identifiers, structure, computed properties (public domain)

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