2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

C16H18ClN5OS — CID 136603469

IUPAC2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCc1[nH]ncc1-c1cc2nc(C34CCC(CC3)N4)[nH]c(=O)c2s1.Cl
InChIInChI=1S/C16H17N5OS.ClH/c1-8-10(7-17-21-8)12-6-11-13(23-12)14(22)19-15(18-11)16-4-2-9(20-16)3-5-16;/h6-7,9,20H,2-5H2,1H3,(H,17,21)(H,18,19,22);1H
InChIKeyKSZVZDFZEKDMHA-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.85
Rot. Bonds2

About 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 136603469) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID136603469
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCc1[nH]ncc1-c1cc2nc(C34CCC(CC3)N4)[nH]c(=O)c2s1.Cl
InChIInChI=1S/C16H17N5OS.ClH/c1-8-10(7-17-21-8)12-6-11-13(23-12)14(22)19-15(18-11)16-4-2-9(20-16)3-5-16;/h6-7,9,20H,2-5H2,1H3,(H,17,21)(H,18,19,22);1H
InChIKeyKSZVZDFZEKDMHA-UHFFFAOYSA-N
XLogP2.85
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 136603469) is 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is Cc1[nH]ncc1-c1cc2nc(C34CCC(CC3)N4)[nH]c(=O)c2s1.Cl.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is KSZVZDFZEKDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS.ClH/c1-8-10(7-17-21-8)12-6-11-13(23-12)14(22)19-15(18-11)16-4-2-9(20-16)3-5-16;/h6-7,9,20H,2-5H2,1H3,(H,17,21)(H,18,19,22);1H.
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-1-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 136603469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).