[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

C19H21FN6O2S — CID 146418463

IUPAC[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1
InChIInChI=1S/C19H21FN6O2S/c1-10(12-6-13(20)8-21-7-12)22-19-24-15(16-17(25-19)23-11(2)29-16)18(27)26-5-4-14(9-26)28-3/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,24,25)/t10-,14+/m0/s1
InChIKeyDSNQDLKFKOQSEA-IINYFYTJSA-N
MW416.48 g/mol
LogP2.96
Rot. Bonds5

About [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 146418463) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID146418463
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1
InChIInChI=1S/C19H21FN6O2S/c1-10(12-6-13(20)8-21-7-12)22-19-24-15(16-17(25-19)23-11(2)29-16)18(27)26-5-4-14(9-26)28-3/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,24,25)/t10-,14+/m0/s1
InChIKeyDSNQDLKFKOQSEA-IINYFYTJSA-N
XLogP2.96
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (CID 146418463) is [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)C1.
What is the InChIKey of [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is DSNQDLKFKOQSEA-IINYFYTJSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-10(12-6-13(20)8-21-7-12)22-19-24-15(16-17(25-19)23-11(2)29-16)18(27)26-5-4-14(9-26)28-3/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,24,25)/t10-,14+/m0/s1.
What are the key properties of [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 146418463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).