(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C17H21FN4O2S — CID 124810936

IUPAC(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1nc(COCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1
InChIInChI=1S/C17H21FN4O2S/c1-11-21-14(10-25-11)9-23-3-2-12-8-24-16-7-22(6-15(12)16)17-19-4-13(18)5-20-17/h4-5,10,12,15-16H,2-3,6-9H2,1H3/t12-,15-,16-/m1/s1
InChIKeyQMXDCKDHKYGAKU-DAXOMENPSA-N
MW364.45 g/mol
LogP2.44
Rot. Bonds6

About (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124810936) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124810936
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1nc(COCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1
InChIInChI=1S/C17H21FN4O2S/c1-11-21-14(10-25-11)9-23-3-2-12-8-24-16-7-22(6-15(12)16)17-19-4-13(18)5-20-17/h4-5,10,12,15-16H,2-3,6-9H2,1H3/t12-,15-,16-/m1/s1
InChIKeyQMXDCKDHKYGAKU-DAXOMENPSA-N
XLogP2.44
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Related Compounds

(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97386627
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97392489
(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97392490
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022259
(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022829
4-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
CID 97421499
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97475010
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97476639
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97477174
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124240781
(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124800111
4-[[(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
CID 124806984

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124810936) is (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1nc(COCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)cs1.
What is the InChIKey of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is QMXDCKDHKYGAKU-DAXOMENPSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-11-21-14(10-25-11)9-23-3-2-12-8-24-16-7-22(6-15(12)16)17-19-4-13(18)5-20-17/h4-5,10,12,15-16H,2-3,6-9H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 364.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124810936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).