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

C36H31FN8O4 — CID 174313821

IUPACN-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide
SMILESCN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIInChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46)
InChIKeyWOAZQVRBSBTOAN-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.03
Rot. Bonds9

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

N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide (PubChem CID 174313821) has the molecular formula C36H31FN8O4 and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide
PubChem CID174313821
Molecular FormulaC36H31FN8O4
Molecular Weight658.69 g/mol
Exact Mass658.25
IUPAC NameN-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide
SMILESCN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIInChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46)
InChIKeyWOAZQVRBSBTOAN-UHFFFAOYSA-N
XLogP6.03
TPSA125.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?
The IUPAC name of N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide (CID 174313821) is N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide is CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1.
What is the InChIKey of N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?
The InChIKey is WOAZQVRBSBTOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46).
What are the key properties of N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?
N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide is sourced from PubChem (CID 174313821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).