3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

C31H35F3N6O5 — CID 162651108

About 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 162651108) has the molecular formula C31H35F3N6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
• PubChem CID: 162651108
• Molecular Formula: C31H35F3N6O5
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.26
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34N6O3.C2HF3O2/c1-20(22-6-4-3-5-7-22)16-24(36)34-14-12-29(38,13-15-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-8-21(17-30)9-11-23;3-2(4,5)1(6)7/h3-11,19-20,38H,12-18,30H2,1-2H3;(H,6,7)/t20-;/m1./s1
• InChIKey: ZOVBRGGTLZSFEQ-VEIFNGETSA-N
• XLogP: 3.44
• TPSA: 156.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (CID 162651108) is 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZOVBRGGTLZSFEQ-VEIFNGETSA-N. The full InChI is InChI=1S/C29H34N6O3.C2HF3O2/c1-20(22-6-4-3-5-7-22)16-24(36)34-14-12-29(38,13-15-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-8-21(17-30)9-11-23;3-2(4,5)1(6)7/h3-11,19-20,38H,12-18,30H2,1-2H3;(H,6,7)/t20-;/m1./s1.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 628.65 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162651108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).