benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

C25H25FN6O2 — CID 76806903

IUPACbenzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESCC1CCC(NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C25H25FN6O2/c1-16-7-10-20(29-25(33)34-15-17-5-3-2-4-6-17)14-32(16)23-12-22(30-24(28)31-23)18-8-9-19(13-27)21(26)11-18/h2-6,8-9,11-12,16,20H,7,10,14-15H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyIKEMWTOHAOMYCK-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.02
Rot. Bonds5

About benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 76806903) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
PubChem CID76806903
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Namebenzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESCC1CCC(NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C25H25FN6O2/c1-16-7-10-20(29-25(33)34-15-17-5-3-2-4-6-17)14-32(16)23-12-22(30-24(28)31-23)18-8-9-19(13-27)21(26)11-18/h2-6,8-9,11-12,16,20H,7,10,14-15H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyIKEMWTOHAOMYCK-UHFFFAOYSA-N
XLogP4.02
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 459874
4-[5-(2-fluorobenzyl)-6-(methoxymethyl)-2-phenyl-4-pyrimidinyl]-N~1~-isopropyltetrahydro-1(2H)-pyrazinecarboxamide
CID 44522170
N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
CID 44522171
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(6-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134554655
4-[2-(cyanomethyl)-5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 8086570
4-{5-[(2-Fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-YL}-N,N-dimethylpiperazine-1-carboxamide
CID 45972555
Benzyl (2-(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)-2-oxoethyl)carbamate
CID 91631603
1-[1-(2,6-Dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea
CID 126792845
2-[1-(3-Fluorophenyl)ethoxy]-4-methyl-6-piperazin-1-ylpyrimidine
CID 9879959
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
CID 10165368
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl piperazine-1-carboxylate
CID 20596594
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl N-pyridin-4-ylcarbamate
CID 20596596

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (CID 76806903) is benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is CC1CCC(NC(=O)OCc2ccccc2)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1.
What is the InChIKey of benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is IKEMWTOHAOMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-16-7-10-20(29-25(33)34-15-17-5-3-2-4-6-17)14-32(16)23-12-22(30-24(28)31-23)18-8-9-19(13-27)21(26)11-18/h2-6,8-9,11-12,16,20H,7,10,14-15H2,1H3,(H,29,33)(H2,28,30,31).
What are the key properties of benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 460.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 76806903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).