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

C24H25N7O — CID 135497844

IUPACN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]butan-1-amine
SMILESCCCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C24H25N7O/c1-3-4-7-25-11-15-8-16(13-26-12-15)17-9-19-22(30-31-23(19)27-14-17)24-28-20-6-5-18(32-2)10-21(20)29-24/h5-6,8-10,12-14,25H,3-4,7,11H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyKTAZYXNCDMWHDB-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.46
Rot. Bonds8

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

N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]butan-1-amine (PubChem CID 135497844) has the molecular formula C24H25N7O and a molecular weight of 427.51 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]butan-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]butan-1-amine
PubChem CID135497844
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]butan-1-amine
SMILESCCCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1
InChIInChI=1S/C24H25N7O/c1-3-4-7-25-11-15-8-16(13-26-12-15)17-9-19-22(30-31-23(19)27-14-17)24-28-20-6-5-18(32-2)10-21(20)29-24/h5-6,8-10,12-14,25H,3-4,7,11H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyKTAZYXNCDMWHDB-UHFFFAOYSA-N
XLogP4.46
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.46
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]butan-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]butan-1-amine (CID 135497844) is N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]butan-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]butan-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]butan-1-amine is CCCCNCc1cncc(-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]butan-1-amine?
The InChIKey is KTAZYXNCDMWHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-4-7-25-11-15-8-16(13-26-12-15)17-9-19-22(30-31-23(19)27-14-17)24-28-20-6-5-18(32-2)10-21(20)29-24/h5-6,8-10,12-14,25H,3-4,7,11H2,1-2H3,(H,28,29)(H,27,30,31).
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]butan-1-amine?
N-[[5-[3-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]butan-1-amine has a molecular weight of 427.51 g/mol, XLogP of 4.46, 8 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]butan-1-amine is sourced from PubChem (CID 135497844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).