N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide

C22H21FN8O2S — CID 86762781

IUPACN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1
InChIKeyULOIDZYMPRJOHF-RCDICMHDSA-N
MW480.53 g/mol
LogP2.06
Rot. Bonds5

About N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 86762781) has the molecular formula C22H21FN8O2S and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID86762781
Molecular FormulaC22H21FN8O2S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1
InChIKeyULOIDZYMPRJOHF-RCDICMHDSA-N
XLogP2.06
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

LY3202626
CID 78210254
Beta-Secretase Inhibitor I
CID 91971958
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 86762789
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 90402017
N-[2-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-pyridinyl]-5-methoxypyrazine-2-carboxamide
CID 91885601
N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
CID 138857908
N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
CID 138857909
N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 155513311
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 44547701
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 45255111
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoro-pyridine-2-carboxamide
CID 86762780
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 86762783

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide (CID 86762781) is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1.
What is the InChIKey of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is ULOIDZYMPRJOHF-RCDICMHDSA-N. The full InChI is InChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1.
What are the key properties of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 86762781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).