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

C32H31N7O — CID 11399527

IUPAC3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21
InChIInChI=1S/C32H31N7O/c1-37-31-26(30(33)36-37)19-25(22-7-3-2-4-8-22)29(35-31)23-13-11-21(12-14-23)20-38-17-15-24(16-18-38)39-28-10-6-5-9-27(28)34-32(39)40/h2-14,19,24H,15-18,20H2,1H3,(H2,33,36)(H,34,40)
InChIKeyCFZCFLONWSUZFP-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.36
Rot. Bonds5

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

3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11399527) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[1-[[4-(3-amino-1-methyl-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-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID11399527
Molecular FormulaC32H31N7O
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21
InChIInChI=1S/C32H31N7O/c1-37-31-26(30(33)36-37)19-25(22-7-3-2-4-8-22)29(35-31)23-13-11-21(12-14-23)20-38-17-15-24(16-18-38)39-28-10-6-5-9-27(28)34-32(39)40/h2-14,19,24H,15-18,20H2,1H3,(H2,33,36)(H,34,40)
InChIKeyCFZCFLONWSUZFP-UHFFFAOYSA-N
XLogP5.36
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(3-amino-1-methyl-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-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 11399527) is 3-[1-[[4-(3-amino-1-methyl-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-methyl-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-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21.
What is the InChIKey of 3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CFZCFLONWSUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c1-37-31-26(30(33)36-37)19-25(22-7-3-2-4-8-22)29(35-31)23-13-11-21(12-14-23)20-38-17-15-24(16-18-38)39-28-10-6-5-9-27(28)34-32(39)40/h2-14,19,24H,15-18,20H2,1H3,(H2,33,36)(H,34,40).
What are the key properties of 3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 529.65 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11399527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).