2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride

C15H17Cl2N5OS — CID 155512073

IUPAC2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C15H15N5OS.2ClH/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15;;/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21);2*1H
InChIKeyMOGPGPGVPDQCHY-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.74
Rot. Bonds2

About 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride

2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (PubChem CID 155512073) has the molecular formula C15H17Cl2N5OS and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
PubChem CID155512073
Molecular FormulaC15H17Cl2N5OS
Molecular Weight386.31 g/mol
Exact Mass385.05
IUPAC Name2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C15H15N5OS.2ClH/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15;;/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21);2*1H
InChIKeyMOGPGPGVPDQCHY-UHFFFAOYSA-N
XLogP2.74
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-azabicyclo[2.1.1]hexan-1-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-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (CID 155512073) is 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is Cc1[nH]ncc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl.
What is the InChIKey of 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is MOGPGPGVPDQCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS.2ClH/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15;;/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21);2*1H.
What are the key properties of 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 386.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.1.1]hexan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 155512073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).