(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C18H21N7O2 — CID 125194178

IUPAC(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ccc5nncn5n4)C[C@H]23)n1
InChIInChI=1S/C18H21N7O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17/h2-4,6,11,13-15H,5,7-10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyJRPJUDOKHQYTCK-RBSFLKMASA-N
MW367.41 g/mol
LogP1.14
Rot. Bonds5

About (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 125194178) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID125194178
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ccc5nncn5n4)C[C@H]23)n1
InChIInChI=1S/C18H21N7O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17/h2-4,6,11,13-15H,5,7-10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyJRPJUDOKHQYTCK-RBSFLKMASA-N
XLogP1.14
TPSA90.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 125194178) is (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ccc5nncn5n4)C[C@H]23)n1.
What is the InChIKey of (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is JRPJUDOKHQYTCK-RBSFLKMASA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12-4-6-19-18(21-12)26-7-5-13-10-27-15-9-24(8-14(13)15)17-3-2-16-22-20-11-25(16)23-17/h2-4,6,11,13-15H,5,7-10H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 367.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 125194178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).