[4-(1,2,4-triazol-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

C39H46FN9O3 — CID 91135858

IUPAC[4-(1,2,4-triazol-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(-c2cc(Cn3cncn3)ccc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C39H46FN9O3/c1-26(2)48-16-14-47(15-17-48)18-19-51-36-11-9-32(21-35(36)40)44-38-42-13-12-37(45-38)46-39(50)52-23-31-8-7-30(22-49-25-41-24-43-49)20-34(31)33-10-6-27(3)28(4)29(33)5/h6-13,20-21,24-26H,14-19,22-23H2,1-5H3,(H2,42,44,45,46,50)
InChIKeyFMCIRBHSQFPCPT-UHFFFAOYSA-N
MW707.86 g/mol
LogP6.74
Rot. Bonds13

About [4-(1,2,4-triazol-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

[4-(1,2,4-triazol-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 91135858) has the molecular formula C39H46FN9O3 and a molecular weight of 707.86 g/mol. Its IUPAC name is [4-(1,2,4-triazol-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[4-(1,2,4-triazol-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 CID91135858
Molecular FormulaC39H46FN9O3
Molecular Weight707.86 g/mol
Exact Mass707.37
IUPAC Name[4-(1,2,4-triazol-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(-c2cc(Cn3cncn3)ccc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C39H46FN9O3/c1-26(2)48-16-14-47(15-17-48)18-19-51-36-11-9-32(21-35(36)40)44-38-42-13-12-37(45-38)46-39(50)52-23-31-8-7-30(22-49-25-41-24-43-49)20-34(31)33-10-6-27(3)28(4)29(33)5/h6-13,20-21,24-26H,14-19,22-23H2,1-5H3,(H2,42,44,45,46,50)
InChIKeyFMCIRBHSQFPCPT-UHFFFAOYSA-N
XLogP6.74
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-(1,2,4-triazol-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 [4-(1,2,4-triazol-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 [4-(1,2,4-triazol-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 91135858) is [4-(1,2,4-triazol-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 [4-(1,2,4-triazol-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 [4-(1,2,4-triazol-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(-c2cc(Cn3cncn3)ccc2COC(=O)Nc2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1C.
What is the InChIKey of [4-(1,2,4-triazol-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 FMCIRBHSQFPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN9O3/c1-26(2)48-16-14-47(15-17-48)18-19-51-36-11-9-32(21-35(36)40)44-38-42-13-12-37(45-38)46-39(50)52-23-31-8-7-30(22-49-25-41-24-43-49)20-34(31)33-10-6-27(3)28(4)29(33)5/h6-13,20-21,24-26H,14-19,22-23H2,1-5H3,(H2,42,44,45,46,50).
What are the key properties of [4-(1,2,4-triazol-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?
[4-(1,2,4-triazol-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 707.86 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-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 91135858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).