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

C24H34FN5O4S — CID 11584285

IUPACtert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(N(C)c2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C24H34FN5O4S/c1-24(2,3)34-23(31)30-11-9-17(10-12-30)15-28(4)21-14-22(27-16-26-21)29(5)20-8-7-18(13-19(20)25)35(6,32)33/h7-8,13-14,16-17H,9-12,15H2,1-6H3
InChIKeyUKIRMSQPZWPANJ-UHFFFAOYSA-N
MW507.63 g/mol
LogP3.87
Rot. Bonds6

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

tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11584285) has the molecular formula C24H34FN5O4S and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11584285
Molecular FormulaC24H34FN5O4S
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(N(C)c2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C24H34FN5O4S/c1-24(2,3)34-23(31)30-11-9-17(10-12-30)15-28(4)21-14-22(27-16-26-21)29(5)20-8-7-18(13-19(20)25)35(6,32)33/h7-8,13-14,16-17H,9-12,15H2,1-6H3
InChIKeyUKIRMSQPZWPANJ-UHFFFAOYSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11584285) is tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(N(C)c2ccc(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UKIRMSQPZWPANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O4S/c1-24(2,3)34-23(31)30-11-9-17(10-12-30)15-28(4)21-14-22(27-16-26-21)29(5)20-8-7-18(13-19(20)25)35(6,32)33/h7-8,13-14,16-17H,9-12,15H2,1-6H3.
What are the key properties of tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).