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

C23H23N7O — CID 135497843

IUPACN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C23H23N7O/c1-3-6-24-10-14-7-15(12-25-11-14)16-8-18-21(29-30-22(18)26-13-16)23-27-19-5-4-17(31-2)9-20(19)28-23/h4-5,7-9,11-13,24H,3,6,10H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyILDINYOBGOUNES-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.07
Rot. Bonds7

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

N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (PubChem CID 135497843) has the molecular formula C23H23N7O and a molecular weight of 413.49 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]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
PubChem CID135497843
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C23H23N7O/c1-3-6-24-10-14-7-15(12-25-11-14)16-8-18-21(29-30-22(18)26-13-16)23-27-19-5-4-17(31-2)9-20(19)28-23/h4-5,7-9,11-13,24H,3,6,10H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyILDINYOBGOUNES-UHFFFAOYSA-N
XLogP4.07
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]propan-1-amine?
The IUPAC name of N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine (CID 135497843) is N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine.
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]propan-1-amine?
The canonical SMILES for N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cncc(-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]propan-1-amine?
The InChIKey is ILDINYOBGOUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-3-6-24-10-14-7-15(12-25-11-14)16-8-18-21(29-30-22(18)26-13-16)23-27-19-5-4-17(31-2)9-20(19)28-23/h4-5,7-9,11-13,24H,3,6,10H2,1-2H3,(H,27,28)(H,26,29,30).
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]propan-1-amine?
N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 413.49 g/mol, XLogP of 4.07, 7 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]propan-1-amine is sourced from PubChem (CID 135497843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).