2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride

C16H18Cl2FN5OS — CID 136603430

IUPAC2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc([C@H]3NC4CC3[C@@H](F)C4)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C16H16FN5OS.2ClH/c1-6-9(5-18-22-6)12-4-11-14(24-12)16(23)21-15(20-11)13-8-2-7(19-13)3-10(8)17;;/h4-5,7-8,10,13,19H,2-3H2,1H3,(H,18,22)(H,20,21,23);2*1H/t7?,8?,10-,13-;;/m0../s1
InChIKeyMZXVCIZGAPTQEO-BFYHSVSNSA-N
MW418.33 g/mol
LogP3.29
Rot. Bonds2

About 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride

2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (PubChem CID 136603430) has the molecular formula C16H18Cl2FN5OS and a molecular weight of 418.33 g/mol. Its IUPAC name is 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
PubChem CID136603430
Molecular FormulaC16H18Cl2FN5OS
Molecular Weight418.33 g/mol
Exact Mass417.06
IUPAC Name2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc([C@H]3NC4CC3[C@@H](F)C4)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C16H16FN5OS.2ClH/c1-6-9(5-18-22-6)12-4-11-14(24-12)16(23)21-15(20-11)13-8-2-7(19-13)3-10(8)17;;/h4-5,7-8,10,13,19H,2-3H2,1H3,(H,18,22)(H,20,21,23);2*1H/t7?,8?,10-,13-;;/m0../s1
InChIKeyMZXVCIZGAPTQEO-BFYHSVSNSA-N
XLogP3.29
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (CID 136603430) is 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is Cc1[nH]ncc1-c1cc2nc([C@H]3NC4CC3[C@@H](F)C4)[nH]c(=O)c2s1.Cl.Cl.
What is the InChIKey of 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is MZXVCIZGAPTQEO-BFYHSVSNSA-N. The full InChI is InChI=1S/C16H16FN5OS.2ClH/c1-6-9(5-18-22-6)12-4-11-14(24-12)16(23)21-15(20-11)13-8-2-7(19-13)3-10(8)17;;/h4-5,7-8,10,13,19H,2-3H2,1H3,(H,18,22)(H,20,21,23);2*1H/t7?,8?,10-,13-;;/m0../s1.
What are the key properties of 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 418.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 136603430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).