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

C23H30FN5O4S — CID 11518818

IUPACcyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC2CCC2)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H30FN5O4S/c1-28(14-16-8-10-29(11-9-16)23(30)33-17-4-3-5-17)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(2,31)32/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3,(H,25,26,27)
InChIKeyFTCFHZXRZCRDCE-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.60
Rot. Bonds7

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 11518818) 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 CID11518818
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
SMILESCN(CC1CCN(C(=O)OC2CCC2)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H30FN5O4S/c1-28(14-16-8-10-29(11-9-16)23(30)33-17-4-3-5-17)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(2,31)32/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3,(H,25,26,27)
InChIKeyFTCFHZXRZCRDCE-UHFFFAOYSA-N
XLogP3.60
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 11518818) 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 CN(CC1CCN(C(=O)OC2CCC2)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is FTCFHZXRZCRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-28(14-16-8-10-29(11-9-16)23(30)33-17-4-3-5-17)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(2,31)32/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3,(H,25,26,27).
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 3.60, 7 rotatable bonds, 1 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 11518818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).