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

C38H42FN7O3 — CID 91584852

IUPAC[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C38H42FN7O3/c1-25-8-11-32(27(3)26(25)2)33-12-9-28(22-46-18-6-15-41-46)19-30(33)24-49-38(47)44-36-14-16-40-37(43-36)42-31-10-13-35(34(39)20-31)48-23-29-7-5-17-45(4)21-29/h6,8-16,18-20,29H,5,7,17,21-24H2,1-4H3,(H2,40,42,43,44,47)
InChIKeyXQVMHOSUGQYTRG-UHFFFAOYSA-N
MW663.80 g/mol
LogP7.67
Rot. Bonds11

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

[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91584852) has the molecular formula C38H42FN7O3 and a molecular weight of 663.80 g/mol. Its IUPAC name is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID91584852
Molecular FormulaC38H42FN7O3
Molecular Weight663.80 g/mol
Exact Mass663.33
IUPAC Name[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C38H42FN7O3/c1-25-8-11-32(27(3)26(25)2)33-12-9-28(22-46-18-6-15-41-46)19-30(33)24-49-38(47)44-36-14-16-40-37(43-36)42-31-10-13-35(34(39)20-31)48-23-29-7-5-17-45(4)21-29/h6,8-16,18-20,29H,5,7,17,21-24H2,1-4H3,(H2,40,42,43,44,47)
InChIKeyXQVMHOSUGQYTRG-UHFFFAOYSA-N
XLogP7.67
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 91584852) is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is Cc1ccc(-c2ccc(Cn3cccn3)cc2COC(=O)Nc2ccnc(Nc3ccc(OCC4CCCN(C)C4)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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is XQVMHOSUGQYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O3/c1-25-8-11-32(27(3)26(25)2)33-12-9-28(22-46-18-6-15-41-46)19-30(33)24-49-38(47)44-36-14-16-40-37(43-36)42-31-10-13-35(34(39)20-31)48-23-29-7-5-17-45(4)21-29/h6,8-16,18-20,29H,5,7,17,21-24H2,1-4H3,(H2,40,42,43,44,47).
What are the key properties of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 663.80 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91584852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).