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

C42H50F2N14O5S2 — CID 160529845

IUPACethanamine;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
SMILESCCN.CCNC(=O)C1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCC(C(=O)O)C3)c2s1
InChIInChI=1S/C21H24FN7O2S.C19H19FN6O3S.C2H7N/c1-4-24-19(30)13-5-6-29(10-13)20(31)16-17-18(26-12(3)32-17)28-21(27-16)25-11(2)14-7-15(22)9-23-8-14;1-9(12-5-13(20)7-21-6-12)22-19-24-14(15-16(25-19)23-10(2)30-15)17(27)26-4-3-11(8-26)18(28)29;1-2-3/h7-9,11,13H,4-6,10H2,1-3H3,(H,24,30)(H,25,27,28);5-7,9,11H,3-4,8H2,1-2H3,(H,28,29)(H,22,24,25);2-3H2,1H3/t11-,13?;9-,11?;/m00./s1
InChIKeyQVJXUXRXXBJQTJ-ZSXPUATNSA-N
MW933.08 g/mol
LogP5.31
Rot. Bonds11

About 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

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 (PubChem CID 160529845) has the molecular formula C42H50F2N14O5S2 and a molecular weight of 933.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethanamine;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
PubChem CID160529845
Molecular FormulaC42H50F2N14O5S2
Molecular Weight933.08 g/mol
Exact Mass932.35
IUPAC Nameethanamine;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
SMILESCCN.CCNC(=O)C1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCC(C(=O)O)C3)c2s1
InChIInChI=1S/C21H24FN7O2S.C19H19FN6O3S.C2H7N/c1-4-24-19(30)13-5-6-29(10-13)20(31)16-17-18(26-12(3)32-17)28-21(27-16)25-11(2)14-7-15(22)9-23-8-14;1-9(12-5-13(20)7-21-6-12)22-19-24-14(15-16(25-19)23-10(2)30-15)17(27)26-4-3-11(8-26)18(28)29;1-2-3/h7-9,11,13H,4-6,10H2,1-3H3,(H,24,30)(H,25,27,28);5-7,9,11H,3-4,8H2,1-2H3,(H,28,29)(H,22,24,25);2-3H2,1H3/t11-,13?;9-,11?;/m00./s1
InChIKeyQVJXUXRXXBJQTJ-ZSXPUATNSA-N
XLogP5.31
TPSA260.22 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.08
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

[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
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
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
(3-aminoazetidin-1-yl)-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418462
N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
CID 146418408
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]cyclobutanecarboxamide
CID 146418413
5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis([5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone);3-(methoxymethyl)azetidine
CID 158198362
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]oxolane-3-carboxamide
CID 146418590
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-2,2-dimethylpropanamide
CID 146418439
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146418453
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 146418459
tert-butyl N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylcarbamate;(3-ethylazetidin-1-yl)-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;hydrochloride
CID 159464739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN.CCNC(=O)C1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CCC(C(=O)O)C3)c2s1.
What is the InChIKey of 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?
The InChIKey is QVJXUXRXXBJQTJ-ZSXPUATNSA-N. The full InChI is InChI=1S/C21H24FN7O2S.C19H19FN6O3S.C2H7N/c1-4-24-19(30)13-5-6-29(10-13)20(31)16-17-18(26-12(3)32-17)28-21(27-16)25-11(2)14-7-15(22)9-23-8-14;1-9(12-5-13(20)7-21-6-12)22-19-24-14(15-16(25-19)23-10(2)30-15)17(27)26-4-3-11(8-26)18(28)29;1-2-3/h7-9,11,13H,4-6,10H2,1-3H3,(H,24,30)(H,25,27,28);5-7,9,11H,3-4,8H2,1-2H3,(H,28,29)(H,22,24,25);2-3H2,1H3/t11-,13?;9-,11?;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 933.08 g/mol, XLogP of 5.31, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160529845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).