[(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

C17H24N4O3 — CID 133136955

IUPAC[(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
SMILESO=C(C1CCOCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C17H24N4O3/c22-16(12-2-6-23-7-3-12)21-9-14-13(11-24-15(14)10-21)8-20-17-18-4-1-5-19-17/h1,4-5,12-15H,2-3,6-11H2,(H,18,19,20)/t13-,14+,15+/m0/s1
InChIKeyBCQCOAKREFIIJF-RRFJBIMHSA-N
MW332.40 g/mol
LogP0.79
Rot. Bonds4

About [(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

[(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 (PubChem CID 133136955) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID133136955
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(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
SMILESO=C(C1CCOCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C17H24N4O3/c22-16(12-2-6-23-7-3-12)21-9-14-13(11-24-15(14)10-21)8-20-17-18-4-1-5-19-17/h1,4-5,12-15H,2-3,6-11H2,(H,18,19,20)/t13-,14+,15+/m0/s1
InChIKeyBCQCOAKREFIIJF-RRFJBIMHSA-N
XLogP0.79
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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
oxan-4-yl-[4-[(pyrimidin-2-ylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 154802644
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
[(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
[(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,3aR,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 124798948
[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 97377128
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
N-[[(3R,3aR,6aR)-5-[(3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 124782933
[(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
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
CID 124822499
N-[[(3R,3aR,6aR)-5-(oxan-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide
CID 124780776

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C1CCOCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is BCQCOAKREFIIJF-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(12-2-6-23-7-3-12)21-9-14-13(11-24-15(14)10-21)8-20-17-18-4-1-5-19-17/h1,4-5,12-15H,2-3,6-11H2,(H,18,19,20)/t13-,14+,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 332.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 133136955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).