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

C39H33FN8O4 — CID 174313280

IUPAC1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIInChI=1S/C39H33FN8O4/c1-45-17-19-47(20-18-45)30-6-3-5-25(21-30)33-34-37(41-24-42-38(34)52-35(33)26-22-43-46(2)23-26)51-31-14-10-28(11-15-31)44-36(49)32-7-4-16-48(39(32)50)29-12-8-27(40)9-13-29/h3-16,21-24H,17-20H2,1-2H3,(H,44,49)
InChIKeyUTBNTDYEJRQXQB-UHFFFAOYSA-N
MW696.74 g/mol
LogP6.38
Rot. Bonds8

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

1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (PubChem CID 174313280) has the molecular formula C39H33FN8O4 and a molecular weight of 696.74 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
PubChem CID174313280
Molecular FormulaC39H33FN8O4
Molecular Weight696.74 g/mol
Exact Mass696.26
IUPAC Name1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
SMILESCN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIInChI=1S/C39H33FN8O4/c1-45-17-19-47(20-18-45)30-6-3-5-25(21-30)33-34-37(41-24-42-38(34)52-35(33)26-22-43-46(2)23-26)51-31-14-10-28(11-15-31)44-36(49)32-7-4-16-48(39(32)50)29-12-8-27(40)9-13-29/h3-16,21-24H,17-20H2,1-2H3,(H,44,49)
InChIKeyUTBNTDYEJRQXQB-UHFFFAOYSA-N
XLogP6.38
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide (CID 174313280) is 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is CN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is UTBNTDYEJRQXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN8O4/c1-45-17-19-47(20-18-45)30-6-3-5-25(21-30)33-34-37(41-24-42-38(34)52-35(33)26-22-43-46(2)23-26)51-31-14-10-28(11-15-31)44-36(49)32-7-4-16-48(39(32)50)29-12-8-27(40)9-13-29/h3-16,21-24H,17-20H2,1-2H3,(H,44,49).
What are the key properties of 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 696.74 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[5-[3-(4-methylpiperazin-1-yl)phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 174313280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).