methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)

C32H34F6N6O9 — CID 175845566

About methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175845566) has the molecular formula C32H34F6N6O9 and a molecular weight of 760.65 g/mol. Its IUPAC name is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175845566
• Molecular Formula: C32H34F6N6O9
• Molecular Weight: 760.65 g/mol
• Exact Mass: 760.23
• IUPAC Name: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N6O5.2C2HF3O2/c1-32-25(19-5-3-18(14-29)4-6-19)23-24(31-32)26(36)34(17-30-23)16-28(38)9-11-33(12-10-28)15-21-8-7-20(13-22(21)35)27(37)39-2;2*3-2(4,5)1(6)7/h3-8,13,17,35,38H,9-12,14-16,29H2,1-2H3;2*(H,6,7)
• InChIKey: QSTAYKNGWXWYPD-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 223.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid) (CID 175845566) is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QSTAYKNGWXWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5.2C2HF3O2/c1-32-25(19-5-3-18(14-29)4-6-19)23-24(31-32)26(36)34(17-30-23)16-28(38)9-11-33(12-10-28)15-21-8-7-20(13-22(21)35)27(37)39-2;2*3-2(4,5)1(6)7/h3-8,13,17,35,38H,9-12,14-16,29H2,1-2H3;2*(H,6,7).

What are the key properties of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)?

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 760.65 g/mol, XLogP of 3.04, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175845566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).