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

C21H20FN9O2S — CID 91885601

IUPACN-[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
SMILESCOc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C21H20FN9O2S/c1-33-17-8-25-15(7-26-17)18(32)29-14-2-3-24-16(4-14)21-11-31(20-27-5-13(22)6-28-20)9-12(21)10-34-19(23)30-21/h2-8,12H,9-11H2,1H3,(H2,23,30)(H,24,29,32)/t12-,21-/m0/s1
InChIKeyIIMOLGKMCNSOEC-QKVFXAPYSA-N
MW481.52 g/mol
LogP1.45
Rot. Bonds5

About 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

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 (PubChem CID 91885601) has the molecular formula C21H20FN9O2S and a molecular weight of 481.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91885601
Molecular FormulaC21H20FN9O2S
Molecular Weight481.52 g/mol
Exact Mass481.14
IUPAC NameN-[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
SMILESCOc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C21H20FN9O2S/c1-33-17-8-25-15(7-26-17)18(32)29-14-2-3-24-16(4-14)21-11-31(20-27-5-13(22)6-28-20)9-12(21)10-34-19(23)30-21/h2-8,12H,9-11H2,1H3,(H2,23,30)(H,24,29,32)/t12-,21-/m0/s1
InChIKeyIIMOLGKMCNSOEC-QKVFXAPYSA-N
XLogP1.45
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1.
What is the InChIKey of 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?
The InChIKey is IIMOLGKMCNSOEC-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H20FN9O2S/c1-33-17-8-25-15(7-26-17)18(32)29-14-2-3-24-16(4-14)21-11-31(20-27-5-13(22)6-28-20)9-12(21)10-34-19(23)30-21/h2-8,12H,9-11H2,1H3,(H2,23,30)(H,24,29,32)/t12-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.52 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91885601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).