[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone

C23H30N6OS — CID 45228837

IUPAC[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1
InChIInChI=1S/C23H30N6OS/c1-6-27(7-2)18-9-11-28(14-18)22(30)20-13-25-29(16(20)4)23-24-10-8-21(26-23)19-12-15(3)31-17(19)5/h8,10,12-13,18H,6-7,9,11,14H2,1-5H3
InChIKeySLSHNPASUAGRFB-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.87
Rot. Bonds6

About [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone

[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone (PubChem CID 45228837) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
PubChem CID45228837
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1
InChIInChI=1S/C23H30N6OS/c1-6-27(7-2)18-9-11-28(14-18)22(30)20-13-25-29(16(20)4)23-24-10-8-21(26-23)19-12-15(3)31-17(19)5/h8,10,12-13,18H,6-7,9,11,14H2,1-5H3
InChIKeySLSHNPASUAGRFB-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432
[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]-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45240739
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45182383
[5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45248961
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
CID 26350679
[5-cyclopropyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42538930
[5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45234914
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42378655
[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2S)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 42482469
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
CID 45165677

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone?
The IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone (CID 45228837) is [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone is CCN(CC)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1.
What is the InChIKey of [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone?
The InChIKey is SLSHNPASUAGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-6-27(7-2)18-9-11-28(14-18)22(30)20-13-25-29(16(20)4)23-24-10-8-21(26-23)19-12-15(3)31-17(19)5/h8,10,12-13,18H,6-7,9,11,14H2,1-5H3.
What are the key properties of [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone?
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone has a molecular weight of 438.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 45228837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).