(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C23H21ClFN5O2S — CID 86715930

IUPAC(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC#Cc1cnc(Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c2ncc(Cl)cc12
InChIInChI=1S/C23H21ClFN5O2S/c1-5-13-10-28-20(19-16(13)8-14(24)11-27-19)29-15-6-7-18(25)17(9-15)23(4)12-33(31,32)22(2,3)21(26)30-23/h1,6-11H,12H2,2-4H3,(H2,26,30)(H,28,29)/t23-/m0/s1
InChIKeyYRKSHDWEEZASJD-QHCPKHFHSA-N
MW485.97 g/mol
LogP3.93
Rot. Bonds3

About (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715930) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715930
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC Name(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC#Cc1cnc(Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c2ncc(Cl)cc12
InChIInChI=1S/C23H21ClFN5O2S/c1-5-13-10-28-20(19-16(13)8-14(24)11-27-19)29-15-6-7-18(25)17(9-15)23(4)12-33(31,32)22(2,3)21(26)30-23/h1,6-11H,12H2,2-4H3,(H2,26,30)(H,28,29)/t23-/m0/s1
InChIKeyYRKSHDWEEZASJD-QHCPKHFHSA-N
XLogP3.93
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246
(3R)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130421346
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 89094950
(3R)-3-[2-fluoro-5-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160863328
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 129050391
(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130404510

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715930) is (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C#Cc1cnc(Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)c2ncc(Cl)cc12.
What is the InChIKey of (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is YRKSHDWEEZASJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c1-5-13-10-28-20(19-16(13)8-14(24)11-27-19)29-15-6-7-18(25)17(9-15)23(4)12-33(31,32)22(2,3)21(26)30-23/h1,6-11H,12H2,2-4H3,(H2,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 485.97 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).