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

C27H34ClFN6O4S — CID 164570340

IUPACtert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc(F)c2n1
InChIInChI=1S/C27H34ClFN6O4S/c1-15-11-19(16(2)32-26(36)39-27(3,4)5)20-12-17(13-22(29)24(20)31-15)23-21(28)14-30-25(34-23)33-18-7-9-35(10-8-18)40(6,37)38/h11-14,16,18H,7-10H2,1-6H3,(H,32,36)(H,30,33,34)
InChIKeyWCGOGCWQLUZMOR-UHFFFAOYSA-N
MW593.13 g/mol
LogP5.21
Rot. Bonds6

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

tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate (PubChem CID 164570340) has the molecular formula C27H34ClFN6O4S and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate
PubChem CID164570340
Molecular FormulaC27H34ClFN6O4S
Molecular Weight593.13 g/mol
Exact Mass592.20
IUPAC Nametert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate
SMILESCc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc(F)c2n1
InChIInChI=1S/C27H34ClFN6O4S/c1-15-11-19(16(2)32-26(36)39-27(3,4)5)20-12-17(13-22(29)24(20)31-15)23-21(28)14-30-25(34-23)33-18-7-9-35(10-8-18)40(6,37)38/h11-14,16,18H,7-10H2,1-6H3,(H,32,36)(H,30,33,34)
InChIKeyWCGOGCWQLUZMOR-UHFFFAOYSA-N
XLogP5.21
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 55.21
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-fluoro-2-methylquinolin-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-fluoro-2-methylquinolin-4-yl]ethyl]carbamate (CID 164570340) is tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-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-fluoro-2-methylquinolin-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-fluoro-2-methylquinolin-4-yl]ethyl]carbamate is Cc1cc(C(C)NC(=O)OC(C)(C)C)c2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3Cl)cc(F)c2n1.
What is the InChIKey of tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate?
The InChIKey is WCGOGCWQLUZMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O4S/c1-15-11-19(16(2)32-26(36)39-27(3,4)5)20-12-17(13-22(29)24(20)31-15)23-21(28)14-30-25(34-23)33-18-7-9-35(10-8-18)40(6,37)38/h11-14,16,18H,7-10H2,1-6H3,(H,32,36)(H,30,33,34).
What are the key properties of tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate?
tert-butyl N-[1-[6-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]ethyl]carbamate has a molecular weight of 593.13 g/mol, XLogP of 5.21, 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-fluoro-2-methylquinolin-4-yl]ethyl]carbamate is sourced from PubChem (CID 164570340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).