tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate

C35H43FN8O3 — CID 70027875

IUPACtert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate
SMILESCOc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(CNC(=O)OC(C)(C)C)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C35H43FN8O3/c1-25-28(24-40-44(25)32-12-13-37-33(41-32)38-22-26-8-10-31(46-5)11-9-26)7-6-14-42-15-17-43(18-16-42)30-20-27(19-29(36)21-30)23-39-34(45)47-35(2,3)4/h6-13,19-21,24H,14-18,22-23H2,1-5H3,(H,39,45)(H,37,38,41)
InChIKeyAVERVDRBRWDRRI-UHFFFAOYSA-N
MW642.78 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate (PubChem CID 70027875) has the molecular formula C35H43FN8O3 and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate
PubChem CID70027875
Molecular FormulaC35H43FN8O3
Molecular Weight642.78 g/mol
Exact Mass642.34
IUPAC Nametert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate
SMILESCOc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(CNC(=O)OC(C)(C)C)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C35H43FN8O3/c1-25-28(24-40-44(25)32-12-13-37-33(41-32)38-22-26-8-10-31(46-5)11-9-26)7-6-14-42-15-17-43(18-16-42)30-20-27(19-29(36)21-30)23-39-34(45)47-35(2,3)4/h6-13,19-21,24H,14-18,22-23H2,1-5H3,(H,39,45)(H,37,38,41)
InChIKeyAVERVDRBRWDRRI-UHFFFAOYSA-N
XLogP5.59
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate (CID 70027875) is tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate is COc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(CNC(=O)OC(C)(C)C)c5)CC4)c3C)n2)cc1.
What is the InChIKey of tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate?
The InChIKey is AVERVDRBRWDRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O3/c1-25-28(24-40-44(25)32-12-13-37-33(41-32)38-22-26-8-10-31(46-5)11-9-26)7-6-14-42-15-17-43(18-16-42)30-20-27(19-29(36)21-30)23-39-34(45)47-35(2,3)4/h6-13,19-21,24H,14-18,22-23H2,1-5H3,(H,39,45)(H,37,38,41).
What are the key properties of tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate has a molecular weight of 642.78 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-5-[4-[3-[1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70027875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).