3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C36H35N9O — CID 11296432

IUPAC3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNc1nn(CCc2cnc[nH]2)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C36H35N9O/c37-34-30-20-29(25-6-2-1-3-7-25)33(41-35(30)44(42-34)19-14-27-21-38-23-39-27)26-12-10-24(11-13-26)22-43-17-15-28(16-18-43)45-32-9-5-4-8-31(32)40-36(45)46/h1-13,20-21,23,28H,14-19,22H2,(H2,37,42)(H,38,39)(H,40,46)
InChIKeyYNXIBVROBVAXTR-UHFFFAOYSA-N
MW609.74 g/mol
LogP5.79
Rot. Bonds8

About 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11296432) has the molecular formula C36H35N9O and a molecular weight of 609.74 g/mol. Its IUPAC name is 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID11296432
Molecular FormulaC36H35N9O
Molecular Weight609.74 g/mol
Exact Mass609.30
IUPAC Name3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNc1nn(CCc2cnc[nH]2)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C36H35N9O/c37-34-30-20-29(25-6-2-1-3-7-25)33(41-35(30)44(42-34)19-14-27-21-38-23-39-27)26-12-10-24(11-13-26)22-43-17-15-28(16-18-43)45-32-9-5-4-8-31(32)40-36(45)46/h1-13,20-21,23,28H,14-19,22H2,(H2,37,42)(H,38,39)(H,40,46)
InChIKeyYNXIBVROBVAXTR-UHFFFAOYSA-N
XLogP5.79
TPSA126.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

Vactosertib
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Gsk-1070916
CID 46885626
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218685
7-(1-Benzyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 73777037
N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11204498
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea
CID 44604824
N-[1-(1-benzylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 57794685
4-(1-Methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266791

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 11296432) is 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Nc1nn(CCc2cnc[nH]2)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YNXIBVROBVAXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O/c37-34-30-20-29(25-6-2-1-3-7-25)33(41-35(30)44(42-34)19-14-27-21-38-23-39-27)26-12-10-24(11-13-26)22-43-17-15-28(16-18-43)45-32-9-5-4-8-31(32)40-36(45)46/h1-13,20-21,23,28H,14-19,22H2,(H2,37,42)(H,38,39)(H,40,46).
What are the key properties of 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 609.74 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11296432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).