[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C16H20N4OS — CID 129477332

IUPAC[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyMENFGUYPTNLQDN-ZDUSSCGKSA-N
MW316.43 g/mol
LogP2.19
Rot. Bonds4

About [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 129477332) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID129477332
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyMENFGUYPTNLQDN-ZDUSSCGKSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477579
(5-chlorofuran-2-yl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477840
(2S)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477697
(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477695
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 97416540
[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 138057617
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(1-propylpyrazol-4-yl)methanone
CID 128970013
(3-methylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 127247570
3-methoxy-2-methyl-1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
CID 128999786
1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 129477756

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 129477332) is [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1.
What is the InChIKey of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is MENFGUYPTNLQDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-5-9-22-15(12)16(21)20-8-4-13(10-20)19(2)11-14-17-6-3-7-18-14/h3,5-7,9,13H,4,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 129477332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).