4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol

C19H20N8O2S — CID 44555149

IUPAC4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol
SMILESCc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)n1
InChIInChI=1S/C19H20N8O2S/c1-11-10-30-17(21-11)15-14-16(24-18(20)23-15)27(26-25-14)9-12-3-2-4-13(22-12)19(28)5-7-29-8-6-19/h2-4,10,28H,5-9H2,1H3,(H2,20,23,24)
InChIKeyJHHCMMVKLXZUPL-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.68
Rot. Bonds4

About 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol

4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol (PubChem CID 44555149) has the molecular formula C19H20N8O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol.

Molecular Properties

Compound Name4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol
PubChem CID44555149
Molecular FormulaC19H20N8O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol
SMILESCc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)n1
InChIInChI=1S/C19H20N8O2S/c1-11-10-30-17(21-11)15-14-16(24-18(20)23-15)27(26-25-14)9-12-3-2-4-13(22-12)19(28)5-7-29-8-6-19/h2-4,10,28H,5-9H2,1H3,(H2,20,23,24)
InChIKeyJHHCMMVKLXZUPL-UHFFFAOYSA-N
XLogP1.68
TPSA137.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol?
The IUPAC name of 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol (CID 44555149) is 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol.
What is the SMILES notation for 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol?
The canonical SMILES for 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol is Cc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(C3(O)CCOCC3)n2)n1.
What is the InChIKey of 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol?
The InChIKey is JHHCMMVKLXZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2S/c1-11-10-30-17(21-11)15-14-16(24-18(20)23-15)27(26-25-14)9-12-3-2-4-13(22-12)19(28)5-7-29-8-6-19/h2-4,10,28H,5-9H2,1H3,(H2,20,23,24).
What are the key properties of 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol?
4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol has a molecular weight of 424.49 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-amino-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-pyridinyl]oxan-4-ol is sourced from PubChem (CID 44555149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).