[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C23H28N6OS — CID 26337979

IUPAC[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C23H28N6OS/c1-17-19(22(30)28-13-8-18(9-14-28)27-11-3-2-4-12-27)16-25-29(17)23-24-10-7-20(26-23)21-6-5-15-31-21/h5-7,10,15-16,18H,2-4,8-9,11-14H2,1H3
InChIKeyBKRVYXKLYFQTHD-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.79
Rot. Bonds4

About [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 26337979) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID26337979
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C23H28N6OS/c1-17-19(22(30)28-13-8-18(9-14-28)27-11-3-2-4-12-27)16-25-29(17)23-24-10-7-20(26-23)21-6-5-15-31-21/h5-7,10,15-16,18H,2-4,8-9,11-14H2,1H3
InChIKeyBKRVYXKLYFQTHD-UHFFFAOYSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(methoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 42397677
(4-methylpiperazin-1-yl)-[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118754782
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179
[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42538930
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 25290844
(4-cyclohexylpiperazin-1-yl)-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]methanone
CID 118757720
5-methyl-N-[(S)-phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42272749
5-methyl-N-[phenyl(pyridin-4-yl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 45194700
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 42406160
2-pyrrolidin-1-yl-4-thiophen-2-ylpyrimidine
CID 51371047
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42372800
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 26337979) is [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is BKRVYXKLYFQTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-17-19(22(30)28-13-8-18(9-14-28)27-11-3-2-4-12-27)16-25-29(17)23-24-10-7-20(26-23)21-6-5-15-31-21/h5-7,10,15-16,18H,2-4,8-9,11-14H2,1H3.
What are the key properties of [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 436.59 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 26337979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).