2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C20H20FN5OS — CID 161389168

IUPAC2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(-c2ccc(N)c(CC(=O)N3CCC(F)(c4ncccn4)C3)n2)s1
InChIInChI=1S/C20H20FN5OS/c1-13-3-6-17(28-13)15-5-4-14(22)16(25-15)11-18(27)26-10-7-20(21,12-26)19-23-8-2-9-24-19/h2-6,8-9H,7,10-12,22H2,1H3
InChIKeyYJOMBZJLVVGJPK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 161389168) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID161389168
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(-c2ccc(N)c(CC(=O)N3CCC(F)(c4ncccn4)C3)n2)s1
InChIInChI=1S/C20H20FN5OS/c1-13-3-6-17(28-13)15-5-4-14(22)16(25-15)11-18(27)26-10-7-20(21,12-26)19-23-8-2-9-24-19/h2-6,8-9H,7,10-12,22H2,1H3
InChIKeyYJOMBZJLVVGJPK-UHFFFAOYSA-N
XLogP3.13
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[6-(pyridin-2-yl)-2-(thiophen-2-yl)pyrimidin-4-yl]acetamide
CID 24768405
2-(4-Methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one
CID 3232811
6-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233264
6-(4-Fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233428
1-[4-[2-[(4-Fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 44171242
[4-[[4-(5-Methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168286662
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 7150753
N-[3-amino-6-(5-fluorothiophen-2-yl)-2-pyridinyl]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 135234256
[2-[[(1S)-1-pyridin-3-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539592
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539744
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
CID 138624408
[6-amino-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
CID 142540270

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 161389168) is 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is Cc1ccc(-c2ccc(N)c(CC(=O)N3CCC(F)(c4ncccn4)C3)n2)s1.
What is the InChIKey of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is YJOMBZJLVVGJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-13-3-6-17(28-13)15-5-4-14(22)16(25-15)11-18(27)26-10-7-20(21,12-26)19-23-8-2-9-24-19/h2-6,8-9H,7,10-12,22H2,1H3.
What are the key properties of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 161389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).