[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

C22H27N5O2S — CID 26399593

IUPAC[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCCC[C@@H]2C)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C22H27N5O2S/c1-14-7-5-6-10-26(14)21(28)18-12-24-27(20(18)13-29-4)22-23-9-8-19(25-22)17-11-15(2)30-16(17)3/h8-9,11-12,14H,5-7,10,13H2,1-4H3/t14-/m0/s1
InChIKeyDRAZKKGMTCWJKS-AWEZNQCLSA-N
MW425.56 g/mol
LogP4.17
Rot. Bonds5

About [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone

[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 26399593) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID26399593
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCCC[C@@H]2C)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C22H27N5O2S/c1-14-7-5-6-10-26(14)21(28)18-12-24-27(20(18)13-29-4)22-23-9-8-19(25-22)17-11-15(2)30-16(17)3/h8-9,11-12,14H,5-7,10,13H2,1-4H3/t14-/m0/s1
InChIKeyDRAZKKGMTCWJKS-AWEZNQCLSA-N
XLogP4.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 45166845
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
(2-ethylpiperidin-1-yl)-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45230539
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42372800
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 118756483
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2R)-2-hydroxybutyl]-5-(methoxymethyl)pyrazole-4-carboxamide
CID 26360779
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
CID 26322489
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
CID 26351023
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 26397232
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 26342975
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
CID 45191257
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone (CID 26399593) is [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is COCc1c(C(=O)N2CCCC[C@@H]2C)cnn1-c1nccc(-c2cc(C)sc2C)n1.
What is the InChIKey of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is DRAZKKGMTCWJKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-7-5-6-10-26(14)21(28)18-12-24-27(20(18)13-29-4)22-23-9-8-19(25-22)17-11-15(2)30-16(17)3/h8-9,11-12,14H,5-7,10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone?
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 425.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 26399593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).