tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

C28H33F5N6O4S — CID 154687021

IUPACtert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C28H33F5N6O4S/c1-5-16-11-22(17-6-7-21(20(30)10-17)38-44(41,42)9-8-28(31,32)33)36-23-13-34-25(37-24(16)23)35-19-12-18(29)14-39(15-19)26(40)43-27(2,3)4/h6-7,10-11,13,18-19,38H,5,8-9,12,14-15H2,1-4H3,(H,34,35,37)/t18-,19-/m0/s1
InChIKeyDHWGKKJGBKSJPF-OALUTQOASA-N
MW644.67 g/mol
LogP5.85
Rot. Bonds8

About tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 154687021) has the molecular formula C28H33F5N6O4S and a molecular weight of 644.67 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
PubChem CID154687021
Molecular FormulaC28H33F5N6O4S
Molecular Weight644.67 g/mol
Exact Mass644.22
IUPAC Nametert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C28H33F5N6O4S/c1-5-16-11-22(17-6-7-21(20(30)10-17)38-44(41,42)9-8-28(31,32)33)36-23-13-34-25(37-24(16)23)35-19-12-18(29)14-39(15-19)26(40)43-27(2,3)4/h6-7,10-11,13,18-19,38H,5,8-9,12,14-15H2,1-4H3,(H,34,35,37)/t18-,19-/m0/s1
InChIKeyDHWGKKJGBKSJPF-OALUTQOASA-N
XLogP5.85
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 175179816
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
CID 154687047
N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 167133046
tert-butyl (3S)-3-[[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701920
1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
CID 154687033
tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
CID 154686819
6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975801
tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686798
[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 154976646
tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686972

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 154687021) is tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is DHWGKKJGBKSJPF-OALUTQOASA-N. The full InChI is InChI=1S/C28H33F5N6O4S/c1-5-16-11-22(17-6-7-21(20(30)10-17)38-44(41,42)9-8-28(31,32)33)36-23-13-34-25(37-24(16)23)35-19-12-18(29)14-39(15-19)26(40)43-27(2,3)4/h6-7,10-11,13,18-19,38H,5,8-9,12,14-15H2,1-4H3,(H,34,35,37)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 644.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154687021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).