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

C16H14F2N8OS — CID 137440611

IUPAC3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(COC(F)F)n2)n1
InChIInChI=1S/C16H14F2N8OS/c1-8-7-28-14(20-8)12-11-13(23-16(19)22-12)26(25-24-11)5-9-3-2-4-10(21-9)6-27-15(17)18/h2-4,7,15H,5-6H2,1H3,(H2,19,22,23)
InChIKeyBUMKRHHNFVYPIO-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.42
Rot. Bonds6

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

3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 137440611) has the molecular formula C16H14F2N8OS and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID137440611
Molecular FormulaC16H14F2N8OS
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(COC(F)F)n2)n1
InChIInChI=1S/C16H14F2N8OS/c1-8-7-28-14(20-8)12-11-13(23-16(19)22-12)26(25-24-11)5-9-3-2-4-10(21-9)6-27-15(17)18/h2-4,7,15H,5-6H2,1H3,(H2,19,22,23)
InChIKeyBUMKRHHNFVYPIO-UHFFFAOYSA-N
XLogP2.42
TPSA117.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 137440611) is 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine is Cc1csc(-c2nc(N)nc3c2nnn3Cc2cccc(COC(F)F)n2)n1.
What is the InChIKey of 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is BUMKRHHNFVYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N8OS/c1-8-7-28-14(20-8)12-11-13(23-16(19)22-12)26(25-24-11)5-9-3-2-4-10(21-9)6-27-15(17)18/h2-4,7,15H,5-6H2,1H3,(H2,19,22,23).
What are the key properties of 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 404.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxymethyl)-2-pyridinyl]methyl]-7-(4-methyl-1,3-thiazol-2-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 137440611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).