cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

C23H30FN5O4S — CID 142780559

IUPACcyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2cc(CNCC3CCN(C(=O)OC4CCC4)CC3)ncn2)c(F)c1
InChIInChI=1S/C23H30FN5O4S/c1-34(31,32)19-5-6-21(20(24)12-19)28-22-11-17(26-15-27-22)14-25-13-16-7-9-29(10-8-16)23(30)33-18-3-2-4-18/h5-6,11-12,15-16,18,25H,2-4,7-10,13-14H2,1H3,(H,26,27,28)
InChIKeyKDKYIJIZKRIDSU-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.25
Rot. Bonds8

About cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 142780559) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID142780559
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Namecyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2cc(CNCC3CCN(C(=O)OC4CCC4)CC3)ncn2)c(F)c1
InChIInChI=1S/C23H30FN5O4S/c1-34(31,32)19-5-6-21(20(24)12-19)28-22-11-17(26-15-27-22)14-25-13-16-7-9-29(10-8-16)23(30)33-18-3-2-4-18/h5-6,11-12,15-16,18,25H,2-4,7-10,13-14H2,1H3,(H,26,27,28)
InChIKeyKDKYIJIZKRIDSU-UHFFFAOYSA-N
XLogP3.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (CID 142780559) is cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(Nc2cc(CNCC3CCN(C(=O)OC4CCC4)CC3)ncn2)c(F)c1.
What is the InChIKey of cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is KDKYIJIZKRIDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-34(31,32)19-5-6-21(20(24)12-19)28-22-11-17(26-15-27-22)14-25-13-16-7-9-29(10-8-16)23(30)33-18-3-2-4-18/h5-6,11-12,15-16,18,25H,2-4,7-10,13-14H2,1H3,(H,26,27,28).
What are the key properties of cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142780559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).