N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide

C13H18FN7O2S — CID 118794078

IUPACN-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide
SMILESCNc1nc(N2CCn3nc(CNS(C)(=O)=O)cc3C2)ncc1F
InChIInChI=1S/C13H18FN7O2S/c1-15-12-11(14)7-16-13(18-12)20-3-4-21-10(8-20)5-9(19-21)6-17-24(2,22)23/h5,7,17H,3-4,6,8H2,1-2H3,(H,15,16,18)
InChIKeyMZGIOIBHOWVFHS-UHFFFAOYSA-N
MW355.40 g/mol
LogP-0.08
Rot. Bonds5

About N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide

N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide (PubChem CID 118794078) has the molecular formula C13H18FN7O2S and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide
PubChem CID118794078
Molecular FormulaC13H18FN7O2S
Molecular Weight355.40 g/mol
Exact Mass355.12
IUPAC NameN-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide
SMILESCNc1nc(N2CCn3nc(CNS(C)(=O)=O)cc3C2)ncc1F
InChIInChI=1S/C13H18FN7O2S/c1-15-12-11(14)7-16-13(18-12)20-3-4-21-10(8-20)5-9(19-21)6-17-24(2,22)23/h5,7,17H,3-4,6,8H2,1-2H3,(H,15,16,18)
InChIKeyMZGIOIBHOWVFHS-UHFFFAOYSA-N
XLogP-0.08
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide (CID 118794078) is N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide is CNc1nc(N2CCn3nc(CNS(C)(=O)=O)cc3C2)ncc1F.
What is the InChIKey of N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide?
The InChIKey is MZGIOIBHOWVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN7O2S/c1-15-12-11(14)7-16-13(18-12)20-3-4-21-10(8-20)5-9(19-21)6-17-24(2,22)23/h5,7,17H,3-4,6,8H2,1-2H3,(H,15,16,18).
What are the key properties of N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide?
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide has a molecular weight of 355.40 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 118794078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).