tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate

C26H32ClFN6O4S — CID 164570304

IUPACtert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc12
InChIInChI=1S/C26H32ClFN6O4S/c1-15(31-25(35)38-26(2,3)4)18-6-9-29-23-19(18)12-16(13-21(23)28)22-20(27)14-30-24(33-22)32-17-7-10-34(11-8-17)39(5,36)37/h6,9,12-15,17H,7-8,10-11H2,1-5H3,(H,31,35)(H,30,32,33)
InChIKeyCLNFBNVASTUWQW-UHFFFAOYSA-N
MW579.10 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate

tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate (PubChem CID 164570304) has the molecular formula C26H32ClFN6O4S and a molecular weight of 579.10 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate
PubChem CID164570304
Molecular FormulaC26H32ClFN6O4S
Molecular Weight579.10 g/mol
Exact Mass578.19
IUPAC Nametert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc12
InChIInChI=1S/C26H32ClFN6O4S/c1-15(31-25(35)38-26(2,3)4)18-6-9-29-23-19(18)12-16(13-21(23)28)22-20(27)14-30-24(33-22)32-17-7-10-34(11-8-17)39(5,36)37/h6,9,12-15,17H,7-8,10-11H2,1-5H3,(H,31,35)(H,30,32,33)
InChIKeyCLNFBNVASTUWQW-UHFFFAOYSA-N
XLogP4.91
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 54.91
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-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate (CID 164570304) is tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc12.
What is the InChIKey of tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate?
The InChIKey is CLNFBNVASTUWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O4S/c1-15(31-25(35)38-26(2,3)4)18-6-9-29-23-19(18)12-16(13-21(23)28)22-20(27)14-30-24(33-22)32-17-7-10-34(11-8-17)39(5,36)37/h6,9,12-15,17H,7-8,10-11H2,1-5H3,(H,31,35)(H,30,32,33).
What are the key properties of tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate?
tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate has a molecular weight of 579.10 g/mol, XLogP of 4.91, 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-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoroquinolin-4-yl]ethyl]carbamate is sourced from PubChem (CID 164570304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).