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

C27H29N5O2S — CID 42359038

IUPAC[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCOCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C27H29N5O2S/c1-18-15-22(19(2)35-18)24-9-12-28-27(30-24)32-25(17-34-3)23(16-29-32)26(33)31-13-10-21(11-14-31)20-7-5-4-6-8-20/h4-9,12,15-16,21H,10-11,13-14,17H2,1-3H3
InChIKeyPQJVURUXYMSQQA-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.17
Rot. Bonds6

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

[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 42359038) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID42359038
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESCOCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cc(C)sc2C)n1
InChIInChI=1S/C27H29N5O2S/c1-18-15-22(19(2)35-18)24-9-12-28-27(30-24)32-25(17-34-3)23(16-29-32)26(33)31-13-10-21(11-14-31)20-7-5-4-6-8-20/h4-9,12,15-16,21H,10-11,13-14,17H2,1-3H3
InChIKeyPQJVURUXYMSQQA-UHFFFAOYSA-N
XLogP5.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 26399593
[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-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 26397232
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-(2-pyridin-4-ylethyl)pyrazole-4-carboxamide
CID 118756483
(2,5-dimethylthiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660786
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432
[3-(diethylamino)pyrrolidin-1-yl]-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45240739
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-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
CID 45191257
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone (CID 42359038) is [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone is COCc1c(C(=O)N2CCC(c3ccccc3)CC2)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]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is PQJVURUXYMSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18-15-22(19(2)35-18)24-9-12-28-27(30-24)32-25(17-34-3)23(16-29-32)26(33)31-13-10-21(11-14-31)20-7-5-4-6-8-20/h4-9,12,15-16,21H,10-11,13-14,17H2,1-3H3.
What are the key properties of [1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone?
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 487.63 g/mol, XLogP of 5.17, 6 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]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 42359038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).