[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H21FN6O2S — CID 146427464

IUPAC[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCC(CO)C3)c2s1
InChIInChI=1S/C19H21FN6O2S/c1-10(13-5-14(20)7-21-6-13)22-19-24-15(16-17(25-19)23-11(2)29-16)18(28)26-4-3-12(8-26)9-27/h5-7,10,12,27H,3-4,8-9H2,1-2H3,(H,22,24,25)
InChIKeyZHDGRQGLQROCAB-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.56
Rot. Bonds5

About [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 146427464) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID146427464
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCC(CO)C3)c2s1
InChIInChI=1S/C19H21FN6O2S/c1-10(13-5-14(20)7-21-6-13)22-19-24-15(16-17(25-19)23-11(2)29-16)18(28)26-4-3-12(8-26)9-27/h5-7,10,12,27H,3-4,8-9H2,1-2H3,(H,22,24,25)
InChIKeyZHDGRQGLQROCAB-UHFFFAOYSA-N
XLogP2.56
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CCC(CO)C3)c2s1.
What is the InChIKey of [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZHDGRQGLQROCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-10(13-5-14(20)7-21-6-13)22-19-24-15(16-17(25-19)23-11(2)29-16)18(28)26-4-3-12(8-26)9-27/h5-7,10,12,27H,3-4,8-9H2,1-2H3,(H,22,24,25).
What are the key properties of [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 146427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).