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

C27H31N9 — CID 135497818

IUPACN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C27H31N9/c1-17(2)29-14-18-10-19(15-28-13-18)20-11-22-25(33-34-26(22)30-16-20)27-31-23-5-4-21(12-24(23)32-27)36-8-6-35(3)7-9-36/h4-5,10-13,15-17,29H,6-9,14H2,1-3H3,(H,31,32)(H,30,33,34)
InChIKeySDINDIUXROKQHB-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.81
Rot. Bonds6

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

N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine (PubChem CID 135497818) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine
PubChem CID135497818
Molecular FormulaC27H31N9
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC NameN-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)NCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1
InChIInChI=1S/C27H31N9/c1-17(2)29-14-18-10-19(15-28-13-18)20-11-22-25(33-34-26(22)30-16-20)27-31-23-5-4-21(12-24(23)32-27)36-8-6-35(3)7-9-36/h4-5,10-13,15-17,29H,6-9,14H2,1-3H3,(H,31,32)(H,30,33,34)
InChIKeySDINDIUXROKQHB-UHFFFAOYSA-N
XLogP3.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine (CID 135497818) is N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine is CC(C)NCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is SDINDIUXROKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9/c1-17(2)29-14-18-10-19(15-28-13-18)20-11-22-25(33-34-26(22)30-16-20)27-31-23-5-4-21(12-24(23)32-27)36-8-6-35(3)7-9-36/h4-5,10-13,15-17,29H,6-9,14H2,1-3H3,(H,31,32)(H,30,33,34).
What are the key properties of N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine?
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 481.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 135497818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).