[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone

C16H22N4O2 — CID 124794423

IUPAC[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16/h2,5-6,11-14H,1,3-4,7-10H2,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyMJSQQZSMLZZICF-BFHYXJOUSA-N
MW302.38 g/mol
LogP1.16
Rot. Bonds4

About [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone

[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone (PubChem CID 124794423) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 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]-cyclobutylmethanone.

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]-cyclobutylmethanone
PubChem CID124794423
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16/h2,5-6,11-14H,1,3-4,7-10H2,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyMJSQQZSMLZZICF-BFHYXJOUSA-N
XLogP1.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(oxan-4-yl)methanone
CID 133136955
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
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
N-[[(3R,3aR,6aR)-5-cyclobutyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124812447
[(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
oxan-4-yl-[4-[(pyrimidin-2-ylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 154802644
N-[[(3R,3aR,6aR)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 133137656
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171694204
N-[[(3R,3aS,6aS)-5-(2-methylcyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide
CID 131693376

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]-cyclobutylmethanone?
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]-cyclobutylmethanone (CID 124794423) is [(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone.
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]-cyclobutylmethanone?
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]-cyclobutylmethanone is O=C(C1CCC1)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]-cyclobutylmethanone?
The InChIKey is MJSQQZSMLZZICF-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-15(11-3-1-4-11)20-8-13-12(10-22-14(13)9-20)7-19-16-17-5-2-6-18-16/h2,5-6,11-14H,1,3-4,7-10H2,(H,17,18,19)/t12-,13+,14+/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]-cyclobutylmethanone?
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone has a molecular weight of 302.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-cyclobutylmethanone is sourced from PubChem (CID 124794423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).