2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine

C17H27FN4O2 — CID 97363514

IUPAC2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@]12CCCO[C@@H]1CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H27FN4O2/c1-21(2)7-9-23-13-17-5-3-8-24-15(17)4-6-22(12-17)16-19-10-14(18)11-20-16/h10-11,15H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyBIKOPFBPLLYMBT-WBVHZDCISA-N
MW338.43 g/mol
LogP1.57
Rot. Bonds6

About 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine

2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 97363514) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
PubChem CID97363514
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@]12CCCO[C@@H]1CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C17H27FN4O2/c1-21(2)7-9-23-13-17-5-3-8-24-15(17)4-6-22(12-17)16-19-10-14(18)11-20-16/h10-11,15H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyBIKOPFBPLLYMBT-WBVHZDCISA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
7-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.5]decane
CID 72892272
(5S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-9-azaspiro[4.5]decane
CID 97277959
(5R)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-9-azaspiro[4.5]decane
CID 97277960
2-[[(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363515
2-[[(4aS,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363516
2-[[(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363517
2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363768
2-[[(4aS,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363769
(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364490
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364493
(3S)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385578

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine (CID 97363514) is 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOC[C@@]12CCCO[C@@H]1CCN(c1ncc(F)cn1)C2.
What is the InChIKey of 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is BIKOPFBPLLYMBT-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-21(2)7-9-23-13-17-5-3-8-24-15(17)4-6-22(12-17)16-19-10-14(18)11-20-16/h10-11,15H,3-9,12-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine?
2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 338.43 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97363514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).