2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

C15H15ClF3N5OS — CID 136603225

IUPAC2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3cn[nH]c3C(F)(F)F)sc12
InChIInChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
InChIKeyIOWUDQQXLNKTFE-QRPNPIFTSA-N
MW405.83 g/mol
LogP3.63
Rot. Bonds2

About 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride

2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 136603225) has the molecular formula C15H15ClF3N5OS and a molecular weight of 405.83 g/mol. Its IUPAC name is 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID136603225
Molecular FormulaC15H15ClF3N5OS
Molecular Weight405.83 g/mol
Exact Mass405.06
IUPAC Name2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3cn[nH]c3C(F)(F)F)sc12
InChIInChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
InChIKeyIOWUDQQXLNKTFE-QRPNPIFTSA-N
XLogP3.63
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride (CID 136603225) is 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3cn[nH]c3C(F)(F)F)sc12.
What is the InChIKey of 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is IOWUDQQXLNKTFE-QRPNPIFTSA-N. The full InChI is InChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1.
What are the key properties of 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride?
2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 405.83 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-piperidin-2-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 136603225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).