2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C28H30N8O — CID 67500777

IUPAC2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2nccc(-n3cnc(-c4cccnc4)c3)c12
InChIInChI=1S/C28H30N8O/c1-17(2)25-24-23(35-15-22(32-16-35)18-7-6-11-30-14-18)10-12-31-27(24)36(34-25)19-8-9-20(26(29)37)21(13-19)33-28(3,4)5/h6-17,33H,1-5H3,(H2,29,37)
InChIKeyAEDIOUBUBZCTMY-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.10
Rot. Bonds6

About 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500777) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500777
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2nccc(-n3cnc(-c4cccnc4)c3)c12
InChIInChI=1S/C28H30N8O/c1-17(2)25-24-23(35-15-22(32-16-35)18-7-6-11-30-14-18)10-12-31-27(24)36(34-25)19-8-9-20(26(29)37)21(13-19)33-28(3,4)5/h6-17,33H,1-5H3,(H2,29,37)
InChIKeyAEDIOUBUBZCTMY-UHFFFAOYSA-N
XLogP5.10
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500777) is 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC(C)(C)C)c2)c2nccc(-n3cnc(-c4cccnc4)c3)c12.
What is the InChIKey of 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is AEDIOUBUBZCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-17(2)25-24-23(35-15-22(32-16-35)18-7-6-11-30-14-18)10-12-31-27(24)36(34-25)19-8-9-20(26(29)37)21(13-19)33-28(3,4)5/h6-17,33H,1-5H3,(H2,29,37).
What are the key properties of 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).