(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C18H22FN5O — CID 124823384

IUPAC(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCC(C)c1nccc([C@@H]2C[C@H]3CCN(c4ncc(F)cn4)C[C@@H]3O2)n1
InChIInChI=1S/C18H22FN5O/c1-11(2)17-20-5-3-14(23-17)15-7-12-4-6-24(10-16(12)25-15)18-21-8-13(19)9-22-18/h3,5,8-9,11-12,15-16H,4,6-7,10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyVRFURSFYJXBPRX-KCXAZCMYSA-N
MW343.41 g/mol
LogP2.89
Rot. Bonds3

About (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 124823384) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID124823384
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCC(C)c1nccc([C@@H]2C[C@H]3CCN(c4ncc(F)cn4)C[C@@H]3O2)n1
InChIInChI=1S/C18H22FN5O/c1-11(2)17-20-5-3-14(23-17)15-7-12-4-6-24(10-16(12)25-15)18-21-8-13(19)9-22-18/h3,5,8-9,11-12,15-16H,4,6-7,10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyVRFURSFYJXBPRX-KCXAZCMYSA-N
XLogP2.89
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine with MolForge

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Related Compounds

(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125190339
[(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 124813569
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 104606421
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155860352
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695621
(2S)-1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-ol
CID 118276744
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 103990084
[(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
1-[(2S,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 124811056
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369771
4-[(2S,3aS,7aS)-6-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-N,N-dimethylpyrimidin-2-amine
CID 97369782

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 124823384) is (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is CC(C)c1nccc([C@@H]2C[C@H]3CCN(c4ncc(F)cn4)C[C@@H]3O2)n1.
What is the InChIKey of (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is VRFURSFYJXBPRX-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-11(2)17-20-5-3-14(23-17)15-7-12-4-6-24(10-16(12)25-15)18-21-8-13(19)9-22-18/h3,5,8-9,11-12,15-16H,4,6-7,10H2,1-2H3/t12-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 343.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 124823384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).