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

C21H19N7O — CID 135497835

IUPAC1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H19N7O/c1-22-8-12-5-13(10-23-9-12)14-6-16-19(27-28-20(16)24-11-14)21-25-17-4-3-15(29-2)7-18(17)26-21/h3-7,9-11,22H,8H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyNQGGTCWEGRNQNW-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.29
Rot. Bonds5

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

1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (PubChem CID 135497835) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
PubChem CID135497835
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H19N7O/c1-22-8-12-5-13(10-23-9-12)14-6-16-19(27-28-20(16)24-11-14)21-25-17-4-3-15(29-2)7-18(17)26-21/h3-7,9-11,22H,8H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyNQGGTCWEGRNQNW-UHFFFAOYSA-N
XLogP3.29
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (CID 135497835) is 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is CNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The InChIKey is NQGGTCWEGRNQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-22-8-12-5-13(10-23-9-12)14-6-16-19(27-28-20(16)24-11-14)21-25-17-4-3-15(29-2)7-18(17)26-21/h3-7,9-11,22H,8H2,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine has a molecular weight of 385.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 135497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).