3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide

C22H29N7O3S — CID 118470369

IUPAC3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2COCCN2C)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C22H29N7O3S/c1-14-5-6-17(33(30,31)25-10-16-13-32-8-7-28(16)3)9-18(14)20-11-24-22(23)21(26-20)19-12-29(4)27-15(19)2/h5-6,9,11-12,16,25H,7-8,10,13H2,1-4H3,(H2,23,24)/t16-/m0/s1
InChIKeyPUTLOWKJVKZZTM-INIZCTEOSA-N
MW471.59 g/mol
LogP1.35
Rot. Bonds6

About 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide

3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide (PubChem CID 118470369) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
PubChem CID118470369
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2COCCN2C)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIInChI=1S/C22H29N7O3S/c1-14-5-6-17(33(30,31)25-10-16-13-32-8-7-28(16)3)9-18(14)20-11-24-22(23)21(26-20)19-12-29(4)27-15(19)2/h5-6,9,11-12,16,25H,7-8,10,13H2,1-4H3,(H2,23,24)/t16-/m0/s1
InChIKeyPUTLOWKJVKZZTM-INIZCTEOSA-N
XLogP1.35
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide (CID 118470369) is 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2COCCN2C)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide?
The InChIKey is PUTLOWKJVKZZTM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-14-5-6-17(33(30,31)25-10-16-13-32-8-7-28(16)3)9-18(14)20-11-24-22(23)21(26-20)19-12-29(4)27-15(19)2/h5-6,9,11-12,16,25H,7-8,10,13H2,1-4H3,(H2,23,24)/t16-/m0/s1.
What are the key properties of 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide?
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide has a molecular weight of 471.59 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 118470369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).