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

C22H21N7O — CID 135497841

IUPACN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C22H21N7O/c1-3-23-9-13-6-14(11-24-10-13)15-7-17-20(28-29-21(17)25-12-15)22-26-18-5-4-16(30-2)8-19(18)27-22/h4-8,10-12,23H,3,9H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyWNOFAMMMUOEJEM-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.68
Rot. Bonds6

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

N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 135497841) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID135497841
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C22H21N7O/c1-3-23-9-13-6-14(11-24-10-13)15-7-17-20(28-29-21(17)25-12-15)22-26-18-5-4-16(30-2)8-19(18)27-22/h4-8,10-12,23H,3,9H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyWNOFAMMMUOEJEM-UHFFFAOYSA-N
XLogP3.68
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 135497841) is N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is WNOFAMMMUOEJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-3-23-9-13-6-14(11-24-10-13)15-7-17-20(28-29-21(17)25-12-15)22-26-18-5-4-16(30-2)8-19(18)27-22/h4-8,10-12,23H,3,9H2,1-2H3,(H,26,27)(H,25,28,29).
What are the key properties of N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 399.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 135497841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).