N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

C25H27N9 — CID 135497817

IUPACN-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C25H27N9/c1-26-12-16-9-17(14-27-13-16)18-10-20-23(31-32-24(20)28-15-18)25-29-21-4-3-19(11-22(21)30-25)34-7-5-33(2)6-8-34/h3-4,9-11,13-15,26H,5-8,12H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyWPGPGSHSKIXAPO-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.03
Rot. Bonds5

About N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (PubChem CID 135497817) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
PubChem CID135497817
Molecular FormulaC25H27N9
Molecular Weight453.55 g/mol
Exact Mass453.24
IUPAC NameN-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C25H27N9/c1-26-12-16-9-17(14-27-13-16)18-10-20-23(31-32-24(20)28-15-18)25-29-21-4-3-19(11-22(21)30-25)34-7-5-33(2)6-8-34/h3-4,9-11,13-15,26H,5-8,12H2,1-2H3,(H,29,30)(H,28,31,32)
InChIKeyWPGPGSHSKIXAPO-UHFFFAOYSA-N
XLogP3.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (CID 135497817) is N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is CNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The InChIKey is WPGPGSHSKIXAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9/c1-26-12-16-9-17(14-27-13-16)18-10-20-23(31-32-24(20)28-15-18)25-29-21-4-3-19(11-22(21)30-25)34-7-5-33(2)6-8-34/h3-4,9-11,13-15,26H,5-8,12H2,1-2H3,(H,29,30)(H,28,31,32).
What are the key properties of N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine has a molecular weight of 453.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 135497817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).