N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C28H33N9 — CID 138626229

IUPACN-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
SMILESCC(C)CCNc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C28H33N9/c1-18(2)7-8-30-21-13-19(15-29-17-21)20-14-22-25(34-35-27(22)31-16-20)28-32-23-5-4-6-24(26(23)33-28)37-11-9-36(3)10-12-37/h4-6,13-18,30H,7-12H2,1-3H3,(H,32,33)(H,31,34,35)
InChIKeyOLHXRGPKXDRUHQ-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.77
Rot. Bonds7

About N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 138626229) has the molecular formula C28H33N9 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
PubChem CID138626229
Molecular FormulaC28H33N9
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC NameN-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
SMILESCC(C)CCNc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C28H33N9/c1-18(2)7-8-30-21-13-19(15-29-17-21)20-14-22-25(34-35-27(22)31-16-20)28-32-23-5-4-6-24(26(23)33-28)37-11-9-36(3)10-12-37/h4-6,13-18,30H,7-12H2,1-3H3,(H,32,33)(H,31,34,35)
InChIKeyOLHXRGPKXDRUHQ-UHFFFAOYSA-N
XLogP4.77
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine with MolForge

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Related Compounds

5-(5-fluoro-3-pyridinyl)-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145038352
cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137246346
3,3-dimethyl-1-[[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
CID 137246361
3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 136944881
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136944884
3,3-dimethyl-N-[5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137056126
2-(dimethylamino)-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041769
(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137257170
N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145037945
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137054942
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137040746
3-methyl-N-[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137041700

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?
The IUPAC name of N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 138626229) is N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.
What is the SMILES notation for N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?
The canonical SMILES for N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is CC(C)CCNc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?
The InChIKey is OLHXRGPKXDRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9/c1-18(2)7-8-30-21-13-19(15-29-17-21)20-14-22-25(34-35-27(22)31-16-20)28-32-23-5-4-6-24(26(23)33-28)37-11-9-36(3)10-12-37/h4-6,13-18,30H,7-12H2,1-3H3,(H,32,33)(H,31,34,35).
What are the key properties of N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?
N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 495.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 138626229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).