2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

C20H20FN5OS — CID 161202571

IUPAC2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(-c2ccc(N)c(CC(=O)N3CCC(c4ncc(F)cn4)C3)n2)s1
InChIInChI=1S/C20H20FN5OS/c1-12-2-5-18(28-12)16-4-3-15(22)17(25-16)8-19(27)26-7-6-13(11-26)20-23-9-14(21)10-24-20/h2-5,9-10,13H,6-8,11,22H2,1H3
InChIKeyYWPIFPNLPRFKAK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.19
Rot. Bonds4

About 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 161202571) 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-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID161202571
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(-c2ccc(N)c(CC(=O)N3CCC(c4ncc(F)cn4)C3)n2)s1
InChIInChI=1S/C20H20FN5OS/c1-12-2-5-18(28-12)16-4-3-15(22)17(25-16)8-19(27)26-7-6-13(11-26)20-23-9-14(21)10-24-20/h2-5,9-10,13H,6-8,11,22H2,1H3
InChIKeyYWPIFPNLPRFKAK-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-Difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233096
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
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-(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
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
CID 142540044
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 151429893
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 153637680
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 153637749
[(3S)-3-aminopyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
CID 153637790

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (CID 161202571) is 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(-c2ccc(N)c(CC(=O)N3CCC(c4ncc(F)cn4)C3)n2)s1.
What is the InChIKey of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YWPIFPNLPRFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12-2-5-18(28-12)16-4-3-15(22)17(25-16)8-19(27)26-7-6-13(11-26)20-23-9-14(21)10-24-20/h2-5,9-10,13H,6-8,11,22H2,1H3.
What are the key properties of 2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.19, 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-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161202571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).