ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid

C30H28F2N10O4S2 — CID 157143573

IUPACethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
SMILESCCOC(=O)c1nc(N[C@@H](C)c2cncc(F)c2)nc2nc(C)sc12.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
InChIInChI=1S/C16H16FN5O2S.C14H12FN5O2S/c1-4-24-15(23)12-13-14(20-9(3)25-13)22-16(21-12)19-8(2)10-5-11(17)7-18-6-10;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11/h5-8H,4H2,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,21,22)(H,17,19,20)/t8-;6-/m00/s1
InChIKeyAKLMVFARGZGKAT-RVYSEXHFSA-N
MW694.75 g/mol
LogP6.08
Rot. Bonds9

About ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid

ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid (PubChem CID 157143573) has the molecular formula C30H28F2N10O4S2 and a molecular weight of 694.75 g/mol. Its IUPAC name is ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
PubChem CID157143573
Molecular FormulaC30H28F2N10O4S2
Molecular Weight694.75 g/mol
Exact Mass694.17
IUPAC Nameethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
SMILESCCOC(=O)c1nc(N[C@@H](C)c2cncc(F)c2)nc2nc(C)sc12.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
InChIInChI=1S/C16H16FN5O2S.C14H12FN5O2S/c1-4-24-15(23)12-13-14(20-9(3)25-13)22-16(21-12)19-8(2)10-5-11(17)7-18-6-10;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11/h5-8H,4H2,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,21,22)(H,17,19,20)/t8-;6-/m00/s1
InChIKeyAKLMVFARGZGKAT-RVYSEXHFSA-N
XLogP6.08
TPSA190.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?
The IUPAC name of ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid (CID 157143573) is ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid is CCOC(=O)c1nc(N[C@@H](C)c2cncc(F)c2)nc2nc(C)sc12.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.
What is the InChIKey of ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?
The InChIKey is AKLMVFARGZGKAT-RVYSEXHFSA-N. The full InChI is InChI=1S/C16H16FN5O2S.C14H12FN5O2S/c1-4-24-15(23)12-13-14(20-9(3)25-13)22-16(21-12)19-8(2)10-5-11(17)7-18-6-10;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11/h5-8H,4H2,1-3H3,(H,19,21,22);3-6H,1-2H3,(H,21,22)(H,17,19,20)/t8-;6-/m00/s1.
What are the key properties of ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid?
ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid has a molecular weight of 694.75 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 157143573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).