N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide

C22H27BrN6O — CID 10288671

IUPACN-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide
SMILESCCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1
InChIInChI=1S/C22H27BrN6O/c1-2-28-11-13-29(14-12-28)10-6-9-19(30)24-21-17-15-18(23)20(25-22(17)27-26-21)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,24,25,26,27,30)
InChIKeyLWQOWPNLOAGPFP-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.74
Rot. Bonds7

About N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide

N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide (PubChem CID 10288671) has the molecular formula C22H27BrN6O and a molecular weight of 471.40 g/mol. Its IUPAC name is N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide
PubChem CID10288671
Molecular FormulaC22H27BrN6O
Molecular Weight471.40 g/mol
Exact Mass470.14
IUPAC NameN-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide
SMILESCCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1
InChIInChI=1S/C22H27BrN6O/c1-2-28-11-13-29(14-12-28)10-6-9-19(30)24-21-17-15-18(23)20(25-22(17)27-26-21)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,24,25,26,27,30)
InChIKeyLWQOWPNLOAGPFP-UHFFFAOYSA-N
XLogP3.74
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide?
The IUPAC name of N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide (CID 10288671) is N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide?
The canonical SMILES for N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide is CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1.
What is the InChIKey of N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide?
The InChIKey is LWQOWPNLOAGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O/c1-2-28-11-13-29(14-12-28)10-6-9-19(30)24-21-17-15-18(23)20(25-22(17)27-26-21)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,24,25,26,27,30).
What are the key properties of N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide?
N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide has a molecular weight of 471.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-(4-ethylpiperazin-1-yl)butanamide is sourced from PubChem (CID 10288671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).