(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C18H23N3OS — CID 97369771

IUPAC(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(Cc4sccc4C)C[C@H]3O2)n1
InChIInChI=1S/C18H23N3OS/c1-12-5-8-23-18(12)11-21-7-4-14-9-16(22-17(14)10-21)15-3-6-19-13(2)20-15/h3,5-6,8,14,16-17H,4,7,9-11H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyANUFKRYZRYRWAP-BHYGNILZSA-N
MW329.47 g/mol
LogP3.51
Rot. Bonds3

About (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369771) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369771
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nccc([C@@H]2C[C@@H]3CCN(Cc4sccc4C)C[C@H]3O2)n1
InChIInChI=1S/C18H23N3OS/c1-12-5-8-23-18(12)11-21-7-4-14-9-16(22-17(14)10-21)15-3-6-19-13(2)20-15/h3,5-6,8,14,16-17H,4,7,9-11H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyANUFKRYZRYRWAP-BHYGNILZSA-N
XLogP3.51
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine with MolForge

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Related Compounds

1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-2-ylethanone
CID 124801970
1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 124811056
1-[(2R,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 133142454
1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone
CID 97369768
(2S,3aS,7aS)-2-pyrimidin-4-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369723
4-[(2S,3aS,7aS)-6-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 97369782
(2S,3aS,7aS)-6-[(5-methylfuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369667
(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369792
(2R,3aS,7aS)-6-(furan-3-ylmethyl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392606
(2R,3aR,7aR)-6-(furan-3-ylmethyl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133143359
[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125190339

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369771) is (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nccc([C@@H]2C[C@@H]3CCN(Cc4sccc4C)C[C@H]3O2)n1.
What is the InChIKey of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is ANUFKRYZRYRWAP-BHYGNILZSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-5-8-23-18(12)11-21-7-4-14-9-16(22-17(14)10-21)15-3-6-19-13(2)20-15/h3,5-6,8,14,16-17H,4,7,9-11H2,1-2H3/t14-,16-,17+/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 329.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).