(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C13H20N4O2S — CID 97402628

IUPAC(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCc1cnc(N2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)nc1
InChIInChI=1S/C13H20N4O2S/c1-10-6-14-13(15-7-10)17-5-3-4-11-8-16(9-12(11)17)20(2,18)19/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKCDQEJWXGZGWBY-NEPJUHHUSA-N
MW296.40 g/mol
LogP0.65
Rot. Bonds2

About (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97402628) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97402628
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCc1cnc(N2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)nc1
InChIInChI=1S/C13H20N4O2S/c1-10-6-14-13(15-7-10)17-5-3-4-11-8-16(9-12(11)17)20(2,18)19/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKCDQEJWXGZGWBY-NEPJUHHUSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97402628) is (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is Cc1cnc(N2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)nc1.
What is the InChIKey of (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is KCDQEJWXGZGWBY-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-10-6-14-13(15-7-10)17-5-3-4-11-8-16(9-12(11)17)20(2,18)19/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 296.40 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-(5-methylpyrimidin-2-yl)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97402628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).