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

C21H18FN7 — CID 44577726

IUPACN-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3c(c2)C(c2nc4ccc(F)cc4[nH]2)N=N3)c1
InChIInChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,19,23H,2,8H2,1H3,(H,26,27)
InChIKeyKRKHEOQTCZTRNA-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.46
Rot. Bonds5

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

N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 44577726) has the molecular formula C21H18FN7 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID44577726
Molecular FormulaC21H18FN7
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC NameN-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3c(c2)C(c2nc4ccc(F)cc4[nH]2)N=N3)c1
InChIInChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,19,23H,2,8H2,1H3,(H,26,27)
InChIKeyKRKHEOQTCZTRNA-UHFFFAOYSA-N
XLogP4.46
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 44577726) is N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3c(c2)C(c2nc4ccc(F)cc4[nH]2)N=N3)c1.
What is the InChIKey of N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is KRKHEOQTCZTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,19,23H,2,8H2,1H3,(H,26,27).
What are the key properties of N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 387.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(6-fluoro-1H-benzimidazol-2-yl)-3H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 44577726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).