(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C17H25FN4O2 — CID 157015937

IUPAC(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1ncc(F)c(N2CCOCC2)n1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H25FN4O2/c1-21(13-6-11-8-14(23)9-12(11)7-13)17-19-10-15(18)16(20-17)22-2-4-24-5-3-22/h10-14,23H,2-9H2,1H3/t11-,12+,13?,14?
InChIKeyOZJYFZRXDDFVMQ-VTXSZYRJSA-N
MW336.41 g/mol
LogP1.44
Rot. Bonds3

About (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 157015937) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID157015937
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1ncc(F)c(N2CCOCC2)n1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H25FN4O2/c1-21(13-6-11-8-14(23)9-12(11)7-13)17-19-10-15(18)16(20-17)22-2-4-24-5-3-22/h10-14,23H,2-9H2,1H3/t11-,12+,13?,14?
InChIKeyOZJYFZRXDDFVMQ-VTXSZYRJSA-N
XLogP1.44
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R*,4S*)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72907730
rel-(3aR,5r,6aS)-2-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydrocyclopenta[c]pyrrol-5-ol
CID 145934663
[(4aS,6R)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154817733
rel-(3aR,5s,6aS)-5-{methyl[2-(trifluoromethyl)-4-pyrimidinyl]amino}octahydro-2-pentalenol
CID 157020233
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
rel-(3aR,5s,6aS)-5-[[(2-methoxypyrimidin-5-yl)methyl](methyl)amino]octahydropentalen-2-ol
CID 134707087
rel-(3aR,5s,6aS)-5-[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]octahydropentalen-2-ol
CID 134709771
rel-(3aR,5s,6aS)-5-[[(2-isopropylpyrimidin-5-yl)methyl](methyl)amino]octahydropentalen-2-ol
CID 134714267
rel-(3aR,5s,6aS)-5-{methyl[6-(1-piperidinyl)-4-pyrimidinyl]amino}octahydro-2-pentalenol
CID 157012049

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 157015937) is (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(c1ncc(F)c(N2CCOCC2)n1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is OZJYFZRXDDFVMQ-VTXSZYRJSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-21(13-6-11-8-14(23)9-12(11)7-13)17-19-10-15(18)16(20-17)22-2-4-24-5-3-22/h10-14,23H,2-9H2,1H3/t11-,12+,13?,14?.
What are the key properties of (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 336.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 157015937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).