5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride

C15H14ClFN6S2 — CID 86766496

IUPAC5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1
InChIInChI=1S/C15H13FN6S2.ClH/c16-10-4-19-14(20-5-10)22-6-9-7-23-13(18)21-15(9,8-22)12-2-1-11(3-17)24-12;/h1-2,4-5,9H,6-8H2,(H2,18,21);1H/t9-,15-;/m0./s1
InChIKeyCEMKBBMCDHHRMT-UXZWUECBSA-N
MW396.90 g/mol
LogP2.36
Rot. Bonds2

About 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride

5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride (PubChem CID 86766496) has the molecular formula C15H14ClFN6S2 and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride
PubChem CID86766496
Molecular FormulaC15H14ClFN6S2
Molecular Weight396.90 g/mol
Exact Mass396.04
IUPAC Name5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1
InChIInChI=1S/C15H13FN6S2.ClH/c16-10-4-19-14(20-5-10)22-6-9-7-23-13(18)21-15(9,8-22)12-2-1-11(3-17)24-12;/h1-2,4-5,9H,6-8H2,(H2,18,21);1H/t9-,15-;/m0./s1
InChIKeyCEMKBBMCDHHRMT-UXZWUECBSA-N
XLogP2.36
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride?
The IUPAC name of 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride (CID 86766496) is 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride?
The canonical SMILES for 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride is Cl.N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1.
What is the InChIKey of 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride?
The InChIKey is CEMKBBMCDHHRMT-UXZWUECBSA-N. The full InChI is InChI=1S/C15H13FN6S2.ClH/c16-10-4-19-14(20-5-10)22-6-9-7-23-13(18)21-15(9,8-22)12-2-1-11(3-17)24-12;/h1-2,4-5,9H,6-8H2,(H2,18,21);1H/t9-,15-;/m0./s1.
What are the key properties of 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride?
5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,7aR)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]thiophene-2-carbonitrile;hydrochloride is sourced from PubChem (CID 86766496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).