(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

C25H28FN5O3S — CID 160853907

IUPAC(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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Cc3ncnc4cc(OCC5CC5)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H28FN5O3S/c1-24(2)23(27)31-25(3,13-35(24,32)33)18-8-16(6-7-19(18)26)9-20-22-21(30-14-29-20)10-17(11-28-22)34-12-15-4-5-15/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H2,27,31)/t25-/m0/s1
InChIKeyNJEAZCDBPAXCIX-VWLOTQADSA-N
MW497.60 g/mol
LogP3.32
Rot. Bonds6

About (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

(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 (PubChem CID 160853907) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160853907
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name(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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Cc3ncnc4cc(OCC5CC5)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H28FN5O3S/c1-24(2)23(27)31-25(3,13-35(24,32)33)18-8-16(6-7-19(18)26)9-20-22-21(30-14-29-20)10-17(11-28-22)34-12-15-4-5-15/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H2,27,31)/t25-/m0/s1
InChIKeyNJEAZCDBPAXCIX-VWLOTQADSA-N
XLogP3.32
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
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
(3R,6S)-3-(5-amino-2-fluorophenyl)-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095196
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,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
(1S,5S,6S)-5-(fluoromethyl)-5-[2-fluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 153155039
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
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
6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123753482
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(N)=N[C@](C)(c2cc(Cc3ncnc4cc(OCC5CC5)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is NJEAZCDBPAXCIX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-24(2)23(27)31-25(3,13-35(24,32)33)18-8-16(6-7-19(18)26)9-20-22-21(30-14-29-20)10-17(11-28-22)34-12-15-4-5-15/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H2,27,31)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).