(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

C22H24FN5O2S — CID 160863328

IUPAC(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
SMILESCc1cnc2c(Cc3ccc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncnc2c1
InChIInChI=1S/C22H24FN5O2S/c1-13-7-17-19(25-10-13)18(27-12-26-17)9-14-5-6-16(23)15(8-14)22(4)11-31(29,30)21(2,3)20(24)28-22/h5-8,10,12H,9,11H2,1-4H3,(H2,24,28)/t22-/m0/s1
InChIKeySKTXDHLTOXOYCD-QFIPXVFZSA-N
MW441.53 g/mol
LogP2.84
Rot. Bonds3

About (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

(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 (PubChem CID 160863328) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160863328
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name(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
SMILESCc1cnc2c(Cc3ccc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncnc2c1
InChIInChI=1S/C22H24FN5O2S/c1-13-7-17-19(25-10-13)18(27-12-26-17)9-14-5-6-16(23)15(8-14)22(4)11-31(29,30)21(2,3)20(24)28-22/h5-8,10,12H,9,11H2,1-4H3,(H2,24,28)/t22-/m0/s1
InChIKeySKTXDHLTOXOYCD-QFIPXVFZSA-N
XLogP2.84
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3R)-3-[5-[[7-(cyclopropylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160853907
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
(8R)-8-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 159917117
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(1,2-oxazol-5-yl)ethanone
CID 159205333
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 158281345
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158401285
(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine
CID 159594375

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc2c(Cc3ccc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncnc2c1.
What is the InChIKey of (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?
The InChIKey is SKTXDHLTOXOYCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-13-7-17-19(25-10-13)18(27-12-26-17)9-14-5-6-16(23)15(8-14)22(4)11-31(29,30)21(2,3)20(24)28-22/h5-8,10,12H,9,11H2,1-4H3,(H2,24,28)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.53 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160863328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).