(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

C36H38FN7O4 — CID 69068724

IUPAC(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
SMILESCOc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1
InChIInChI=1S/C36H38FN7O4/c1-24-8-5-9-25(2)34(24)48-36(45)44(30-13-12-28(21-32(30)46-4)43-19-7-16-39-43)33-15-17-38-35(41-33)40-27-11-14-31(29(37)20-27)47-23-26-10-6-18-42(3)22-26/h5,7-9,11-17,19-21,26H,6,10,18,22-23H2,1-4H3,(H,38,40,41)
InChIKeyUHYACPUIMIHOQY-UHFFFAOYSA-N
MW651.74 g/mol
LogP7.23
Rot. Bonds10

About (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (PubChem CID 69068724) has the molecular formula C36H38FN7O4 and a molecular weight of 651.74 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
PubChem CID69068724
Molecular FormulaC36H38FN7O4
Molecular Weight651.74 g/mol
Exact Mass651.30
IUPAC Name(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate
SMILESCOc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1
InChIInChI=1S/C36H38FN7O4/c1-24-8-5-9-25(2)34(24)48-36(45)44(30-13-12-28(21-32(30)46-4)43-19-7-16-39-43)33-15-17-38-35(41-33)40-27-11-14-31(29(37)20-27)47-23-26-10-6-18-42(3)22-26/h5,7-9,11-17,19-21,26H,6,10,18,22-23H2,1-4H3,(H,38,40,41)
InChIKeyUHYACPUIMIHOQY-UHFFFAOYSA-N
XLogP7.23
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate (CID 69068724) is (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is COc1cc(-n2cccn2)ccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?
The InChIKey is UHYACPUIMIHOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O4/c1-24-8-5-9-25(2)34(24)48-36(45)44(30-13-12-28(21-32(30)46-4)43-19-7-16-39-43)33-15-17-38-35(41-33)40-27-11-14-31(29(37)20-27)47-23-26-10-6-18-42(3)22-26/h5,7-9,11-17,19-21,26H,6,10,18,22-23H2,1-4H3,(H,38,40,41).
What are the key properties of (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate?
(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate has a molecular weight of 651.74 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-(2-methoxy-4-pyrazol-1-ylphenyl)carbamate is sourced from PubChem (CID 69068724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).