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

C22H21N7O — CID 135497791

IUPAC1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C22H21N7O/c1-23-8-13-6-15(10-24-9-13)16-7-17-20(28-29-21(17)25-11-16)22-26-18-5-3-4-14(12-30-2)19(18)27-22/h3-7,9-11,23H,8,12H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyWLIGHAXZSXWZCO-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.43
Rot. Bonds6

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

1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (PubChem CID 135497791) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
PubChem CID135497791
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C22H21N7O/c1-23-8-13-6-15(10-24-9-13)16-7-17-20(28-29-21(17)25-11-16)22-26-18-5-3-4-14(12-30-2)19(18)27-22/h3-7,9-11,23H,8,12H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyWLIGHAXZSXWZCO-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (CID 135497791) is 1-[5-[3-[4-(methoxymethyl)-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-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is CNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The InChIKey is WLIGHAXZSXWZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-23-8-13-6-15(10-24-9-13)16-7-17-20(28-29-21(17)25-11-16)22-26-18-5-3-4-14(12-30-2)19(18)27-22/h3-7,9-11,23H,8,12H2,1-2H3,(H,26,27)(H,25,28,29).
What are the key properties of 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine has a molecular weight of 399.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 135497791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).