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

C30H33F3N6O3 — CID 155568046

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

3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 155568046) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 155568046
• Molecular Formula: C30H33F3N6O3
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1Cc1ccc(CN)cc1
• InChI: InChI=1S/C30H33F3N6O3/c1-37-24(15-20-7-9-21(17-34)10-8-20)26-27(36-37)28(41)39(19-35-26)18-29(42)11-13-38(14-12-29)25(40)16-23(30(31,32)33)22-5-3-2-4-6-22/h2-10,19,23,42H,11-18,34H2,1H3/t23-/m1/s1
• InChIKey: ZOTAIVJNQFWUOI-HSZRJFAPSA-N
• XLogP: 3.27
• TPSA: 119.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 155568046) is 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1Cc1ccc(CN)cc1.

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

The InChIKey is ZOTAIVJNQFWUOI-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-37-24(15-20-7-9-21(17-34)10-8-20)26-27(36-37)28(41)39(19-35-26)18-29(42)11-13-38(14-12-29)25(40)16-23(30(31,32)33)22-5-3-2-4-6-22/h2-10,19,23,42H,11-18,34H2,1H3/t23-/m1/s1.

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

3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 582.63 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(aminomethyl)phenyl]methyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155568046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).