2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride

C18H24ClFN6OS — CID 118306350

IUPAC2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride
SMILESCC(C)(O)c1nc(N2C[C@H]3CSC(N)N[C@@]3(c3cccnc3)C2)ncc1F.Cl
InChIInChI=1S/C18H23FN6OS.ClH/c1-17(2,26)14-13(19)7-22-16(23-14)25-8-12-9-27-15(20)24-18(12,10-25)11-4-3-5-21-6-11;/h3-7,12,15,24,26H,8-10,20H2,1-2H3;1H/t12-,15?,18+;/m0./s1
InChIKeyAMZBNNFWIKSQOB-VNUPQQDHSA-N
MW426.95 g/mol
LogP1.57
Rot. Bonds3

About 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride

2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride (PubChem CID 118306350) has the molecular formula C18H24ClFN6OS and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride
PubChem CID118306350
Molecular FormulaC18H24ClFN6OS
Molecular Weight426.95 g/mol
Exact Mass426.14
IUPAC Name2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride
SMILESCC(C)(O)c1nc(N2C[C@H]3CSC(N)N[C@@]3(c3cccnc3)C2)ncc1F.Cl
InChIInChI=1S/C18H23FN6OS.ClH/c1-17(2,26)14-13(19)7-22-16(23-14)25-8-12-9-27-15(20)24-18(12,10-25)11-4-3-5-21-6-11;/h3-7,12,15,24,26H,8-10,20H2,1-2H3;1H/t12-,15?,18+;/m0./s1
InChIKeyAMZBNNFWIKSQOB-VNUPQQDHSA-N
XLogP1.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride?
The IUPAC name of 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride (CID 118306350) is 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride is CC(C)(O)c1nc(N2C[C@H]3CSC(N)N[C@@]3(c3cccnc3)C2)ncc1F.Cl.
What is the InChIKey of 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride?
The InChIKey is AMZBNNFWIKSQOB-VNUPQQDHSA-N. The full InChI is InChI=1S/C18H23FN6OS.ClH/c1-17(2,26)14-13(19)7-22-16(23-14)25-8-12-9-27-15(20)24-18(12,10-25)11-4-3-5-21-6-11;/h3-7,12,15,24,26H,8-10,20H2,1-2H3;1H/t12-,15?,18+;/m0./s1.
What are the key properties of 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride?
2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,7aS)-2-amino-7a-pyridin-3-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-6-yl]-5-fluoropyrimidin-4-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 118306350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).