N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide

C29H20FN7O3 — CID 136604302

About N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide (PubChem CID 136604302) has the molecular formula C29H20FN7O3 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
• PubChem CID: 136604302
• Molecular Formula: C29H20FN7O3
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide
• SMILES: Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1
• InChI: InChI=1S/C29H20FN7O3/c1-16-14-24(32-28(39)25-19-6-2-4-8-22(19)40-23-9-5-3-7-20(23)25)37(35-16)29-33-26-21(27(38)34-29)15-31-36(26)18-12-10-17(30)11-13-18/h2-15,25H,1H3,(H,32,39)(H,33,34,38)
• InChIKey: NPXPXWGKHMPPLK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide (CID 136604302) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide is Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1.

What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide?

The InChIKey is NPXPXWGKHMPPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O3/c1-16-14-24(32-28(39)25-19-6-2-4-8-22(19)40-23-9-5-3-7-20(23)25)37(35-16)29-33-26-21(27(38)34-29)15-31-36(26)18-12-10-17(30)11-13-18/h2-15,25H,1H3,(H,32,39)(H,33,34,38).

What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide?

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 136604302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).