[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone

C17H22N6O2 — CID 131690054

IUPAC[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1nc([C@H]2CC3CCN(C(=O)c4ncnc(C)c4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H22N6O2/c1-9-10(2)18-8-19-15(9)17(24)23-5-4-12-6-13(25-14(12)7-23)16-20-11(3)21-22-16/h8,12-14H,4-7H2,1-3H3,(H,20,21,22)/t12?,13-,14-/m1/s1
InChIKeyGQJNUMSMRRUUFD-ILMHWDKJSA-N
MW342.40 g/mol
LogP1.51
Rot. Bonds2

About [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone

[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 131690054) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
PubChem CID131690054
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
SMILESCc1nc([C@H]2CC3CCN(C(=O)c4ncnc(C)c4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H22N6O2/c1-9-10(2)18-8-19-15(9)17(24)23-5-4-12-6-13(25-14(12)7-23)16-20-11(3)21-22-16/h8,12-14H,4-7H2,1-3H3,(H,20,21,22)/t12?,13-,14-/m1/s1
InChIKeyGQJNUMSMRRUUFD-ILMHWDKJSA-N
XLogP1.51
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 131689293
[(2S,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97392726
[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 97369627
1-[(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 124810934
(2S,3aR,7aR)-6-(6-methoxypyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125193619
(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124811775
(2S,3aR,7aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133139624
(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124806411
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
[(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
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503
[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 167866455

Frequently Asked Questions

What is the IUPAC name of [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone (CID 131690054) is [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone is Cc1nc([C@H]2CC3CCN(C(=O)c4ncnc(C)c4C)C[C@H]3O2)n[nH]1.
What is the InChIKey of [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is GQJNUMSMRRUUFD-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-9-10(2)18-8-19-15(9)17(24)23-5-4-12-6-13(25-14(12)7-23)16-20-11(3)21-22-16/h8,12-14H,4-7H2,1-3H3,(H,20,21,22)/t12?,13-,14-/m1/s1.
What are the key properties of [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone?
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 131690054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).