1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone

C17H20N4O2S — CID 124793796

IUPAC1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@H]2[C@H](CNc3ncccn3)CO[C@H]2C1
InChIInChI=1S/C17H20N4O2S/c22-16(7-13-3-1-6-24-13)21-9-14-12(11-23-15(14)10-21)8-20-17-18-4-2-5-19-17/h1-6,12,14-15H,7-11H2,(H,18,19,20)/t12-,14+,15+/m1/s1
InChIKeyOXTVJHGBUBVIPP-SNPRPXQTSA-N
MW344.44 g/mol
LogP1.67
Rot. Bonds5

About 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone

1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone (PubChem CID 124793796) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
PubChem CID124793796
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@H]2[C@H](CNc3ncccn3)CO[C@H]2C1
InChIInChI=1S/C17H20N4O2S/c22-16(7-13-3-1-6-24-13)21-9-14-12(11-23-15(14)10-21)8-20-17-18-4-2-5-19-17/h1-6,12,14-15H,7-11H2,(H,18,19,20)/t12-,14+,15+/m1/s1
InChIKeyOXTVJHGBUBVIPP-SNPRPXQTSA-N
XLogP1.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone
CID 124794423
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 133136955
[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 124803622
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
1-[(3R,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-ethoxyethanone
CID 124826145
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-(3-pyridin-2-yloxyazetidin-1-yl)-2-thiophen-2-ylethanone
CID 122247181
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylphenyl)methanone
CID 124820934
N-[[(3R,3aS,6aS)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide
CID 124780287
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 122249966
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 124820523

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone (CID 124793796) is 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1C[C@H]2[C@H](CNc3ncccn3)CO[C@H]2C1.
What is the InChIKey of 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is OXTVJHGBUBVIPP-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-16(7-13-3-1-6-24-13)21-9-14-12(11-23-15(14)10-21)8-20-17-18-4-2-5-19-17/h1-6,12,14-15H,7-11H2,(H,18,19,20)/t12-,14+,15+/m1/s1.
What are the key properties of 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone?
1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 344.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124793796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).