tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate

C27H35FN6O4S — CID 164570469

IUPACtert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)ccc2n1
InChIInChI=1S/C27H35FN6O4S/c1-16-13-20(17(2)31-26(35)38-27(3,4)5)21-14-18(7-8-23(21)30-16)24-22(28)15-29-25(33-24)32-19-9-11-34(12-10-19)39(6,36)37/h7-8,13-15,17,19H,9-12H2,1-6H3,(H,31,35)(H,29,32,33)
InChIKeyXKUYKUQHXXQPKL-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate

tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate (PubChem CID 164570469) has the molecular formula C27H35FN6O4S and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate
PubChem CID164570469
Molecular FormulaC27H35FN6O4S
Molecular Weight558.68 g/mol
Exact Mass558.24
IUPAC Nametert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)ccc2n1
InChIInChI=1S/C27H35FN6O4S/c1-16-13-20(17(2)31-26(35)38-27(3,4)5)21-14-18(7-8-23(21)30-16)24-22(28)15-29-25(33-24)32-19-9-11-34(12-10-19)39(6,36)37/h7-8,13-15,17,19H,9-12H2,1-6H3,(H,31,35)(H,29,32,33)
InChIKeyXKUYKUQHXXQPKL-UHFFFAOYSA-N
XLogP4.56
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate (CID 164570469) is tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate is Cc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)ccc2n1.
What is the InChIKey of tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate?
The InChIKey is XKUYKUQHXXQPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O4S/c1-16-13-20(17(2)31-26(35)38-27(3,4)5)21-14-18(7-8-23(21)30-16)24-22(28)15-29-25(33-24)32-19-9-11-34(12-10-19)39(6,36)37/h7-8,13-15,17,19H,9-12H2,1-6H3,(H,31,35)(H,29,32,33).
What are the key properties of tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate?
tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]ethyl]carbamate is sourced from PubChem (CID 164570469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).