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

C24H25N7O — CID 135497794

IUPACN-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C
InChIInChI=1S/C24H25N7O/c1-4-25-9-17-10-26-12-19(14(17)2)16-8-18-22(30-31-23(18)27-11-16)24-28-20-7-5-6-15(13-32-3)21(20)29-24/h5-8,10-12,25H,4,9,13H2,1-3H3,(H,28,29)(H,27,30,31)
InChIKeyCPKRSUOVRJCBQP-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.13
Rot. Bonds7

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

N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (PubChem CID 135497794) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
PubChem CID135497794
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C
InChIInChI=1S/C24H25N7O/c1-4-25-9-17-10-26-12-19(14(17)2)16-8-18-22(30-31-23(18)27-11-16)24-28-20-7-5-6-15(13-32-3)21(20)29-24/h5-8,10-12,25H,4,9,13H2,1-3H3,(H,28,29)(H,27,30,31)
InChIKeyCPKRSUOVRJCBQP-UHFFFAOYSA-N
XLogP4.13
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (CID 135497794) is N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C.
What is the InChIKey of N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The InChIKey is CPKRSUOVRJCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-4-25-9-17-10-26-12-19(14(17)2)16-8-18-22(30-31-23(18)27-11-16)24-28-20-7-5-6-15(13-32-3)21(20)29-24/h5-8,10-12,25H,4,9,13H2,1-3H3,(H,28,29)(H,27,30,31).
What are the key properties of N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine has a molecular weight of 427.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 135497794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).