3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C27H31F3N6O3 — CID 139414849

About 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 139414849) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 139414849
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CN(C)CC#Cc1c2ncn(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)(F)F)CC3)c(=O)c2nn1C
• InChI: InChI=1S/C27H31F3N6O3/c1-33(2)13-7-10-21-23-24(32-34(21)3)25(38)36(18-31-23)17-26(39)11-14-35(15-12-26)22(37)16-20(27(28,29)30)19-8-5-4-6-9-19/h4-6,8-9,18,20,39H,11-17H2,1-3H3
• InChIKey: WJBNOQHVRACGGP-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 139414849) is 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(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-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is CN(C)CC#Cc1c2ncn(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)(F)F)CC3)c(=O)c2nn1C.

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

The InChIKey is WJBNOQHVRACGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-33(2)13-7-10-21-23-24(32-34(21)3)25(38)36(18-31-23)17-26(39)11-14-35(15-12-26)22(37)16-20(27(28,29)30)19-8-5-4-6-9-19/h4-6,8-9,18,20,39H,11-17H2,1-3H3.

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

3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 544.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139414849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).