5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C25H29F3N8O3S — CID 175688560

About 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid

5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175688560) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175688560
• Molecular Formula: C25H29F3N8O3S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.20
• IUPAC Name: 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: C[S@@](=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N8OS.C2HF3O2/c1-33(32)14-15-9-19(6-7-20(15)30-8-2-3-17(25)13-30)27-21-10-22(28-18-4-5-18)31-23(29-21)16(11-24)12-26-31;3-2(4,5)1(6)7/h6-7,9-10,12,17-18,28H,2-5,8,13-14,25H2,1H3,(H,27,29);(H,6,7)/t17-,33-;/m1./s1
• InChIKey: OXVBJJDGYHQARF-ZKYSKYOXSA-N
• XLogP: 3.36
• TPSA: 161.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 175688560) is 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid is C[S@@](=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is OXVBJJDGYHQARF-ZKYSKYOXSA-N. The full InChI is InChI=1S/C23H28N8OS.C2HF3O2/c1-33(32)14-15-9-19(6-7-20(15)30-8-2-3-17(25)13-30)27-21-10-22(28-18-4-5-18)31-23(29-21)16(11-24)12-26-31;3-2(4,5)1(6)7/h6-7,9-10,12,17-18,28H,2-5,8,13-14,25H2,1H3,(H,27,29);(H,6,7)/t17-,33-;/m1./s1.

What are the key properties of 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid?

5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 578.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175688560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).