ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide

C23H29FN6O2S — CID 142540365

IUPACethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCC.CCNC(=O)C1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3ccsc23)C1
InChIInChI=1S/C21H23FN6O2S.C2H6/c1-3-24-19(29)13-4-6-28(11-13)20(30)17-18-16(5-7-31-18)26-21(27-17)25-12(2)14-8-15(22)10-23-9-14;1-2/h5,7-10,12-13H,3-4,6,11H2,1-2H3,(H,24,29)(H,25,26,27);1-2H3
InChIKeyBCJJXJGHQZHWSD-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.02
Rot. Bonds6

About ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide

ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 142540365) has the molecular formula C23H29FN6O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
PubChem CID142540365
Molecular FormulaC23H29FN6O2S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC Nameethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
SMILESCC.CCNC(=O)C1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3ccsc23)C1
InChIInChI=1S/C21H23FN6O2S.C2H6/c1-3-24-19(29)13-4-6-28(11-13)20(30)17-18-16(5-7-31-18)26-21(27-17)25-12(2)14-8-15(22)10-23-9-14;1-2/h5,7-10,12-13H,3-4,6,11H2,1-2H3,(H,24,29)(H,25,26,27);1-2H3
InChIKeyBCJJXJGHQZHWSD-UHFFFAOYSA-N
XLogP4.02
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
ethanamine;N-ethyl-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidine-3-carboxamide;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidine-3-carboxylic acid
CID 160529845
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 142540099
[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 146427464
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[(3S)-3-hydroxycyclopentyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 166978519
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 142540161
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 166978540
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 142540327
1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
CID 146418377

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide (CID 142540365) is ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide is CC.CCNC(=O)C1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3ccsc23)C1.
What is the InChIKey of ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is BCJJXJGHQZHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S.C2H6/c1-3-24-19(29)13-4-6-28(11-13)20(30)17-18-16(5-7-31-18)26-21(27-17)25-12(2)14-8-15(22)10-23-9-14;1-2/h5,7-10,12-13H,3-4,6,11H2,1-2H3,(H,24,29)(H,25,26,27);1-2H3.
What are the key properties of ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide?
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142540365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).