N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C21H22N8O3S — CID 163817405

IUPACN-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cnc3c(n2)CCC3)nc2[nH][nH]c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C21H22N8O3S/c1-29(33(2,31)32)16-9-4-3-6-14(16)23-15-10-17(26-20-19(15)21(30)28-27-20)25-18-11-22-12-7-5-8-13(12)24-18/h3-4,6,9-11H,5,7-8H2,1-2H3,(H4,23,24,25,26,27,28,30)
InChIKeyNSNBHULUMWVBBS-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.41
Rot. Bonds6

About N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 163817405) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID163817405
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cnc3c(n2)CCC3)nc2[nH][nH]c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C21H22N8O3S/c1-29(33(2,31)32)16-9-4-3-6-14(16)23-15-10-17(26-20-19(15)21(30)28-27-20)25-18-11-22-12-7-5-8-13(12)24-18/h3-4,6,9-11H,5,7-8H2,1-2H3,(H4,23,24,25,26,27,28,30)
InChIKeyNSNBHULUMWVBBS-UHFFFAOYSA-N
XLogP2.41
TPSA148.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 163817405) is N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1cc(Nc2cnc3c(n2)CCC3)nc2[nH][nH]c(=O)c12)S(C)(=O)=O.
What is the InChIKey of N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is NSNBHULUMWVBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-29(33(2,31)32)16-9-4-3-6-14(16)23-15-10-17(26-20-19(15)21(30)28-27-20)25-18-11-22-12-7-5-8-13(12)24-18/h3-4,6,9-11H,5,7-8H2,1-2H3,(H4,23,24,25,26,27,28,30).
What are the key properties of N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(6,7-dihydro-5H-cyclopenta[b]pyrazin-3-ylamino)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 163817405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).