2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol

C17H20FN7OS — CID 90109374

IUPAC2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol
SMILESCC(C)(O)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C17H20FN7OS/c1-16(2,26)13-11(18)6-23-15(24-13)25-8-10-5-22-14(19)27-17(10,9-25)12-7-20-3-4-21-12/h3-4,6-7,10,26H,5,8-9H2,1-2H3,(H2,19,22)/t10-,17-/m0/s1
InChIKeyNTQSNLVBYOTWPJ-BTDLBPIBSA-N
MW389.46 g/mol
LogP1.03
Rot. Bonds3

About 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol

2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol (PubChem CID 90109374) has the molecular formula C17H20FN7OS and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol
PubChem CID90109374
Molecular FormulaC17H20FN7OS
Molecular Weight389.46 g/mol
Exact Mass389.14
IUPAC Name2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol
SMILESCC(C)(O)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F
InChIInChI=1S/C17H20FN7OS/c1-16(2,26)13-11(18)6-23-15(24-13)25-8-10-5-22-14(19)27-17(10,9-25)12-7-20-3-4-21-12/h3-4,6-7,10,26H,5,8-9H2,1-2H3,(H2,19,22)/t10-,17-/m0/s1
InChIKeyNTQSNLVBYOTWPJ-BTDLBPIBSA-N
XLogP1.03
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol (CID 90109374) is 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol is CC(C)(O)c1nc(N2C[C@@H]3CN=C(N)S[C@@]3(c3cnccn3)C2)ncc1F.
What is the InChIKey of 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol?
The InChIKey is NTQSNLVBYOTWPJ-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H20FN7OS/c1-16(2,26)13-11(18)6-23-15(24-13)25-8-10-5-22-14(19)27-17(10,9-25)12-7-20-3-4-21-12/h3-4,6-7,10,26H,5,8-9H2,1-2H3,(H2,19,22)/t10-,17-/m0/s1.
What are the key properties of 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol?
2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol has a molecular weight of 389.46 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,7aR)-2-amino-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 90109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).