N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide

C12H18N4O3S — CID 95200929

IUPACN-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCCc1ncc2c(n1)CN(C(=O)[C@@H](C)NS(C)(=O)=O)C2
InChIInChI=1S/C12H18N4O3S/c1-4-11-13-5-9-6-16(7-10(9)14-11)12(17)8(2)15-20(3,18)19/h5,8,15H,4,6-7H2,1-3H3/t8-/m1/s1
InChIKeyKMMFLXPEMYMZKB-MRVPVSSYSA-N
MW298.37 g/mol
LogP-0.18
Rot. Bonds4

About N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide

N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 95200929) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide
PubChem CID95200929
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC NameN-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCCc1ncc2c(n1)CN(C(=O)[C@@H](C)NS(C)(=O)=O)C2
InChIInChI=1S/C12H18N4O3S/c1-4-11-13-5-9-6-16(7-10(9)14-11)12(17)8(2)15-20(3,18)19/h5,8,15H,4,6-7H2,1-3H3/t8-/m1/s1
InChIKeyKMMFLXPEMYMZKB-MRVPVSSYSA-N
XLogP-0.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide (CID 95200929) is N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide is CCc1ncc2c(n1)CN(C(=O)[C@@H](C)NS(C)(=O)=O)C2.
What is the InChIKey of N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is KMMFLXPEMYMZKB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-4-11-13-5-9-6-16(7-10(9)14-11)12(17)8(2)15-20(3,18)19/h5,8,15H,4,6-7H2,1-3H3/t8-/m1/s1.
What are the key properties of N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide?
N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 298.37 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 95200929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).