(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C16H19N5O — CID 97411886

IUPAC(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCc1ccc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)nn1
InChIInChI=1S/C16H19N5O/c1-11-2-3-16(20-19-11)21-7-5-14-12(9-21)8-15(22-14)13-4-6-17-10-18-13/h2-4,6,10,12,14-15H,5,7-9H2,1H3/t12-,14-,15+/m0/s1
InChIKeyLLRMBWHXEFAAIX-AEGPPILISA-N
MW297.36 g/mol
LogP1.93
Rot. Bonds2

About (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97411886) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97411886
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCc1ccc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)nn1
InChIInChI=1S/C16H19N5O/c1-11-2-3-16(20-19-11)21-7-5-14-12(9-21)8-15(22-14)13-4-6-17-10-18-13/h2-4,6,10,12,14-15H,5,7-9H2,1H3/t12-,14-,15+/m0/s1
InChIKeyLLRMBWHXEFAAIX-AEGPPILISA-N
XLogP1.93
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine with MolForge

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Related Compounds

7-(4-Methoxyphenyl)-2-(4-morpholinyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476924
N,N-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-yl-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
CID 164623635
US9670208, Example 195 (S)-4-(3-(methoxy(phenyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 118217045
US10544143, Example 673
CID 138686250
3-[[5-(Methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino]-1-phenyl-1-propanol
CID 56904114
5-(Methoxymethyl)-7-[4-(4-pyridinylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine
CID 56910278
1,3-dimethyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 70720170
1,3-dimethyl-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 70768629
2-(4-methylpiperazin-1-yl)-4-[(2R)-oxolan-2-yl]-5-pyrazin-2-ylpyrimidine
CID 95792345
(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386270
(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387079
(2R,3aS,7aS)-5-(6-methoxypyrimidin-4-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97392581

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97411886) is (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is Cc1ccc(N2CC[C@@H]3O[C@@H](c4ccncn4)C[C@H]3C2)nn1.
What is the InChIKey of (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is LLRMBWHXEFAAIX-AEGPPILISA-N. The full InChI is InChI=1S/C16H19N5O/c1-11-2-3-16(20-19-11)21-7-5-14-12(9-21)8-15(22-14)13-4-6-17-10-18-13/h2-4,6,10,12,14-15H,5,7-9H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 297.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-5-(6-methylpyridazin-3-yl)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97411886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).