N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C24H21F3N6O3 — CID 90683734

About N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 90683734) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 90683734
• Molecular Formula: C24H21F3N6O3
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnc(N)nc21
• InChI: InChI=1S/C24H21F3N6O3/c1-13(12-34)33-11-19(18-10-30-23(28)32-22(18)33)21(36)15-7-17(9-29-8-15)31-20(35)6-14-3-2-4-16(5-14)24(25,26)27/h2-5,7-11,13,34H,6,12H2,1H3,(H,31,35)(H2,28,30,32)
• InChIKey: LGTOWZVMJJGOTB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 90683734) is N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CC(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cnc(N)nc21.

What is the InChIKey of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is LGTOWZVMJJGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-13(12-34)33-11-19(18-10-30-23(28)32-22(18)33)21(36)15-7-17(9-29-8-15)31-20(35)6-14-3-2-4-16(5-14)24(25,26)27/h2-5,7-11,13,34H,6,12H2,1H3,(H,31,35)(H2,28,30,32).

What are the key properties of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 498.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90683734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).