2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile

C19H20N6O2S — CID 137049176

IUPAC2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C19H20N6O2S/c1-19(2,11-20)13-3-6-24(7-4-13)17(27)12-9-21-25(10-12)18-22-14-5-8-28-15(14)16(26)23-18/h5,8-10,13H,3-4,6-7H2,1-2H3,(H,22,23,26)
InChIKeyRCPOENFCFBHKPZ-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.57
Rot. Bonds3

About 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile

2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (PubChem CID 137049176) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
PubChem CID137049176
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C19H20N6O2S/c1-19(2,11-20)13-3-6-24(7-4-13)17(27)12-9-21-25(10-12)18-22-14-5-8-28-15(14)16(26)23-18/h5,8-10,13H,3-4,6-7H2,1-2H3,(H,22,23,26)
InChIKeyRCPOENFCFBHKPZ-UHFFFAOYSA-N
XLogP2.57
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462279
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049264
N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-2-thiophenecarboxamide
CID 1350909
3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89473543
5-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-6H-thieno[2,3-c]pyridin-7-one
CID 126739492
1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 126750730
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049045
2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049050
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049051
2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049052
2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049054
2-[4-(2,4-dimethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (CID 137049176) is 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile is CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The InChIKey is RCPOENFCFBHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-19(2,11-20)13-3-6-24(7-4-13)17(27)12-9-21-25(10-12)18-22-14-5-8-28-15(14)16(26)23-18/h5,8-10,13H,3-4,6-7H2,1-2H3,(H,22,23,26).
What are the key properties of 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile has a molecular weight of 396.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[1-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile is sourced from PubChem (CID 137049176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).