[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

C40H47FN8O3 — CID 91026201

IUPAC[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C40H47FN8O3/c1-27(2)48-19-17-47(18-20-48)21-22-51-37-12-9-33(24-36(37)41)44-39-42-15-13-38(45-39)46-40(50)52-26-32-23-31(25-49-16-6-14-43-49)8-11-35(32)34-10-7-28(3)29(4)30(34)5/h6-16,23-24,27H,17-22,25-26H2,1-5H3,(H2,42,44,45,46,50)
InChIKeyKHBCUPFYNYAWFE-UHFFFAOYSA-N
MW706.87 g/mol
LogP7.35
Rot. Bonds13

About [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91026201) has the molecular formula C40H47FN8O3 and a molecular weight of 706.87 g/mol. Its IUPAC name is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID91026201
Molecular FormulaC40H47FN8O3
Molecular Weight706.87 g/mol
Exact Mass706.38
IUPAC Name[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C40H47FN8O3/c1-27(2)48-19-17-47(18-20-48)21-22-51-37-12-9-33(24-36(37)41)44-39-42-15-13-38(45-39)46-40(50)52-26-32-23-31(25-49-16-6-14-43-49)8-11-35(32)34-10-7-28(3)29(4)30(34)5/h6-16,23-24,27H,17-22,25-26H2,1-5H3,(H2,42,44,45,46,50)
InChIKeyKHBCUPFYNYAWFE-UHFFFAOYSA-N
XLogP7.35
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 91026201) is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C.
What is the InChIKey of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is KHBCUPFYNYAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN8O3/c1-27(2)48-19-17-47(18-20-48)21-22-51-37-12-9-33(24-36(37)41)44-39-42-15-13-38(45-39)46-40(50)52-26-32-23-31(25-49-16-6-14-43-49)8-11-35(32)34-10-7-28(3)29(4)30(34)5/h6-16,23-24,27H,17-22,25-26H2,1-5H3,(H2,42,44,45,46,50).
What are the key properties of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?
[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 706.87 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91026201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).