4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

C29H31N7O3 — CID 67500027

IUPAC4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccoc4)c3)c12
InChIInChI=1S/C29H31N7O3/c1-17(2)27-26-25(35-14-24(32-16-35)18-10-12-39-15-18)9-11-31-29(26)36(34-27)20-5-8-22(28(30)38)23(13-20)33-19-3-6-21(37)7-4-19/h5,8-17,19,21,33,37H,3-4,6-7H2,1-2H3,(H2,30,38)
InChIKeyLVORWQJQVXJYNE-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.80
Rot. Bonds7

About 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 67500027) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound Name4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID67500027
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccoc4)c3)c12
InChIInChI=1S/C29H31N7O3/c1-17(2)27-26-25(35-14-24(32-16-35)18-10-12-39-15-18)9-11-31-29(26)36(34-27)20-5-8-22(28(30)38)23(13-20)33-19-3-6-21(37)7-4-19/h5,8-17,19,21,33,37H,3-4,6-7H2,1-2H3,(H2,30,38)
InChIKeyLVORWQJQVXJYNE-UHFFFAOYSA-N
XLogP4.80
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 67500027) is 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccoc4)c3)c12.
What is the InChIKey of 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is LVORWQJQVXJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-17(2)27-26-25(35-14-24(32-16-35)18-10-12-39-15-18)9-11-31-29(26)36(34-27)20-5-8-22(28(30)38)23(13-20)33-19-3-6-21(37)7-4-19/h5,8-17,19,21,33,37H,3-4,6-7H2,1-2H3,(H2,30,38).
What are the key properties of 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 525.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(furan-3-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 67500027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).