(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

C16H25FN4O — CID 97364490

IUPAC(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
SMILESCCN(CC)[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H25FN4O/c1-3-20(4-2)14-11-21(16-18-8-13(17)9-19-16)10-12-6-5-7-22-15(12)14/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14+,15-/m0/s1
InChIKeyRGRCHZXORQNLSA-CFVMTHIKSA-N
MW308.40 g/mol
LogP1.94
Rot. Bonds4

About (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

(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 (PubChem CID 97364490) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364490
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name(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
SMILESCCN(CC)[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H25FN4O/c1-3-20(4-2)14-11-21(16-18-8-13(17)9-19-16)10-12-6-5-7-22-15(12)14/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14+,15-/m0/s1
InChIKeyRGRCHZXORQNLSA-CFVMTHIKSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510738
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
2-(5-Fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 20654291
[2-(5-Fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 21997242
(7S,9aS)-7-hydroxymethyl-2-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
CID 54484575
[(7R,9aS)-2-(5-fluoro-2-pyrimidinyl)octahydro-2H-pyrido[1,2-a]pyrazin-7-yl]methanol
CID 54484576
[(7S)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 58863369
[(7R)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 59047031
(7R)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 59912614
(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194976
[2-(5-Fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl hypoiodite
CID 141842049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)[C@@H]1CN(c2ncc(F)cn2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RGRCHZXORQNLSA-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-3-20(4-2)14-11-21(16-18-8-13(17)9-19-16)10-12-6-5-7-22-15(12)14/h8-9,12,14-15H,3-7,10-11H2,1-2H3/t12-,14+,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 308.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97364490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).