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

C23H27N5OS — CID 42163432

IUPAC[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC[C@H](C)C4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C23H27N5OS/c1-14-5-4-10-27(13-14)22(29)19-12-25-28(21(19)17-6-7-17)23-24-9-8-20(26-23)18-11-15(2)30-16(18)3/h8-9,11-12,14,17H,4-7,10,13H2,1-3H3/t14-/m0/s1
InChIKeyKTSQGJDKLRZBOD-AWEZNQCLSA-N
MW421.57 g/mol
LogP4.76
Rot. Bonds4

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

[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 42163432) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID42163432
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC[C@H](C)C4)c3C3CC3)n2)c(C)s1
InChIInChI=1S/C23H27N5OS/c1-14-5-4-10-27(13-14)22(29)19-12-25-28(21(19)17-6-7-17)23-24-9-8-20(26-23)18-11-15(2)30-16(18)3/h8-9,11-12,14,17H,4-7,10,13H2,1-3H3/t14-/m0/s1
InChIKeyKTSQGJDKLRZBOD-AWEZNQCLSA-N
XLogP4.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2S)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 42482469
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 26352463
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrazole-4-carboxamide
CID 26362260
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
[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]-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
CID 42375927
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 26357972
[5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45248961
[5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45244179
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45182383

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 42163432) is [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC[C@H](C)C4)c3C3CC3)n2)c(C)s1.
What is the InChIKey of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is KTSQGJDKLRZBOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14-5-4-10-27(13-14)22(29)19-12-25-28(21(19)17-6-7-17)23-24-9-8-20(26-23)18-11-15(2)30-16(18)3/h8-9,11-12,14,17H,4-7,10,13H2,1-3H3/t14-/m0/s1.
What are the key properties of [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 421.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 42163432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).