[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

C15H22N4O — CID 56902441

IUPAC[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESCc1nc2c(c(N3C[C@H]4CCC[C@@]4(CO)C3)n1)CNC2
InChIInChI=1S/C15H22N4O/c1-10-17-13-6-16-5-12(13)14(18-10)19-7-11-3-2-4-15(11,8-19)9-20/h11,16,20H,2-9H2,1H3/t11-,15+/m1/s1
InChIKeyXUCGKOGTQURVKO-ABAIWWIYSA-N
MW274.37 g/mol
LogP0.99
Rot. Bonds2

About [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (PubChem CID 56902441) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
PubChem CID56902441
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESCc1nc2c(c(N3C[C@H]4CCC[C@@]4(CO)C3)n1)CNC2
InChIInChI=1S/C15H22N4O/c1-10-17-13-6-16-5-12(13)14(18-10)19-7-11-3-2-4-15(11,8-19)9-20/h11,16,20H,2-9H2,1H3/t11-,15+/m1/s1
InChIKeyXUCGKOGTQURVKO-ABAIWWIYSA-N
XLogP0.99
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (CID 56902441) is [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is Cc1nc2c(c(N3C[C@H]4CCC[C@@]4(CO)C3)n1)CNC2.
What is the InChIKey of [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The InChIKey is XUCGKOGTQURVKO-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10-17-13-6-16-5-12(13)14(18-10)19-7-11-3-2-4-15(11,8-19)9-20/h11,16,20H,2-9H2,1H3/t11-,15+/m1/s1.
What are the key properties of [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
[(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol has a molecular weight of 274.37 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 56902441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).