1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

C23H20N6O2S — CID 126750730

IUPAC1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S/c1-15-18(13-25-29(15)22-26-19(30)17-7-12-32-20(17)27-22)21(31)28-10-8-23(14-24,9-11-28)16-5-3-2-4-6-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30)
InChIKeyYQZYDIMIBHSMER-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.18
Rot. Bonds3

About 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 126750730) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID126750730
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S/c1-15-18(13-25-29(15)22-26-19(30)17-7-12-32-20(17)27-22)21(31)28-10-8-23(14-24,9-11-28)16-5-3-2-4-6-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30)
InChIKeyYQZYDIMIBHSMER-UHFFFAOYSA-N
XLogP3.18
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.18
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
3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89473543
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126739446
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 126750622
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750846
1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 136035925
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-(3,4-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 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 126750730) is 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is YQZYDIMIBHSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-15-18(13-25-29(15)22-26-19(30)17-7-12-32-20(17)27-22)21(31)28-10-8-23(14-24,9-11-28)16-5-3-2-4-6-16/h2-7,12-13H,8-11H2,1H3,(H,26,27,30).
What are the key properties of 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 444.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 126750730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).