4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide

C27H30N8O2 — CID 67501045

IUPAC4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide
SMILESCC(C)c1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(CCO)c5)c4)ccnc32)ccc1C(N)=O
InChIInChI=1S/C27H30N8O2/c1-16(2)21-11-19(5-6-20(21)26(28)37)35-27-24(25(32-35)17(3)4)23(7-8-29-27)33-14-22(30-15-33)18-12-31-34(13-18)9-10-36/h5-8,11-17,36H,9-10H2,1-4H3,(H2,28,37)
InChIKeyNNGXGRCUAWHVJS-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.81
Rot. Bonds8

About 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide

4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide (PubChem CID 67501045) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide
PubChem CID67501045
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide
SMILESCC(C)c1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(CCO)c5)c4)ccnc32)ccc1C(N)=O
InChIInChI=1S/C27H30N8O2/c1-16(2)21-11-19(5-6-20(21)26(28)37)35-27-24(25(32-35)17(3)4)23(7-8-29-27)33-14-22(30-15-33)18-12-31-34(13-18)9-10-36/h5-8,11-17,36H,9-10H2,1-4H3,(H2,28,37)
InChIKeyNNGXGRCUAWHVJS-UHFFFAOYSA-N
XLogP3.81
TPSA129.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide (CID 67501045) is 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide is CC(C)c1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(CCO)c5)c4)ccnc32)ccc1C(N)=O.
What is the InChIKey of 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide?
The InChIKey is NNGXGRCUAWHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-16(2)21-11-19(5-6-20(21)26(28)37)35-27-24(25(32-35)17(3)4)23(7-8-29-27)33-14-22(30-15-33)18-12-31-34(13-18)9-10-36/h5-8,11-17,36H,9-10H2,1-4H3,(H2,28,37).
What are the key properties of 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide?
4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide has a molecular weight of 498.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-propan-2-ylbenzamide is sourced from PubChem (CID 67501045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).