1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide

C38H31FN8O4 — CID 170950470

About 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide

1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (PubChem CID 170950470) has the molecular formula C38H31FN8O4 and a molecular weight of 682.72 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 170950470
• Molecular Formula: C38H31FN8O4
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.25
• IUPAC Name: 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
• SMILES: Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N3CCNCC3)cc2)cn1
• InChI: InChI=1S/C38H31FN8O4/c1-45-22-25(21-43-45)34-32(24-4-10-28(11-5-24)46-19-16-40-17-20-46)33-36(41-23-42-37(33)51-34)50-30-14-8-27(9-15-30)44-35(48)31-3-2-18-47(38(31)49)29-12-6-26(39)7-13-29/h2-15,18,21-23,40H,16-17,19-20H2,1H3,(H,44,48)
• InChIKey: XQTQDOHPJHEUPU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 132.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (CID 170950470) is 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N3CCNCC3)cc2)cn1.

What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?

The InChIKey is XQTQDOHPJHEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN8O4/c1-45-22-25(21-43-45)34-32(24-4-10-28(11-5-24)46-19-16-40-17-20-46)33-36(41-23-42-37(33)51-34)50-30-14-8-27(9-15-30)44-35(48)31-3-2-18-47(38(31)49)29-12-6-26(39)7-13-29/h2-15,18,21-23,40H,16-17,19-20H2,1H3,(H,44,48).

What are the key properties of 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?

1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 682.72 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)-5-(4-piperazin-1-ylphenyl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170950470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).