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

C15H19Cl2N5OS — CID 136603266

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C15H17N5OS.2ClH/c1-7-3-4-16-12(7)14-18-10-5-11(9-6-17-20-8(9)2)22-13(10)15(21)19-14;;/h5-7,12,16H,3-4H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t7-,12-;;/m0../s1
InChIKeyXOZWEEAQPQTRLJ-YESPRMHPSA-N
MW388.32 g/mol
LogP3.20
Rot. Bonds2

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

6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (PubChem CID 136603266) has the molecular formula C15H19Cl2N5OS and a molecular weight of 388.32 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
PubChem CID136603266
Molecular FormulaC15H19Cl2N5OS
Molecular Weight388.32 g/mol
Exact Mass387.07
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
SMILESCc1[nH]ncc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIInChI=1S/C15H17N5OS.2ClH/c1-7-3-4-16-12(7)14-18-10-5-11(9-6-17-20-8(9)2)22-13(10)15(21)19-14;;/h5-7,12,16H,3-4H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t7-,12-;;/m0../s1
InChIKeyXOZWEEAQPQTRLJ-YESPRMHPSA-N
XLogP3.20
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-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 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride (CID 136603266) is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is Cc1[nH]ncc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is XOZWEEAQPQTRLJ-YESPRMHPSA-N. The full InChI is InChI=1S/C15H17N5OS.2ClH/c1-7-3-4-16-12(7)14-18-10-5-11(9-6-17-20-8(9)2)22-13(10)15(21)19-14;;/h5-7,12,16H,3-4H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t7-,12-;;/m0../s1.
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride?
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 388.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,3S)-3-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 136603266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).