5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide

C26H35N7O4 — CID 67220220

IUPAC5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC(C(=O)NC4CCC4)(C(=O)NC4CCC4)C3)cnc21
InChIInChI=1S/C26H35N7O4/c1-2-33-23-20(15-28-33)22(29-18-9-11-36-12-10-18)19(14-27-23)21-13-26(37-32-21,24(34)30-16-5-3-6-16)25(35)31-17-7-4-8-17/h14-18H,2-13H2,1H3,(H,27,29)(H,30,34)(H,31,35)
InChIKeyJXXKDWCWHNBRRL-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.24
Rot. Bonds8

About 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide

5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide (PubChem CID 67220220) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide.

Molecular Properties

Compound Name5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide
PubChem CID67220220
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Name5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC(C(=O)NC4CCC4)(C(=O)NC4CCC4)C3)cnc21
InChIInChI=1S/C26H35N7O4/c1-2-33-23-20(15-28-33)22(29-18-9-11-36-12-10-18)19(14-27-23)21-13-26(37-32-21,24(34)30-16-5-3-6-16)25(35)31-17-7-4-8-17/h14-18H,2-13H2,1H3,(H,27,29)(H,30,34)(H,31,35)
InChIKeyJXXKDWCWHNBRRL-UHFFFAOYSA-N
XLogP2.24
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide?
The IUPAC name of 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide (CID 67220220) is 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide.
What is the SMILES notation for 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide?
The canonical SMILES for 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide is CCn1ncc2c(NC3CCOCC3)c(C3=NOC(C(=O)NC4CCC4)(C(=O)NC4CCC4)C3)cnc21.
What is the InChIKey of 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide?
The InChIKey is JXXKDWCWHNBRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-2-33-23-20(15-28-33)22(29-18-9-11-36-12-10-18)19(14-27-23)21-13-26(37-32-21,24(34)30-16-5-3-6-16)25(35)31-17-7-4-8-17/h14-18H,2-13H2,1H3,(H,27,29)(H,30,34)(H,31,35).
What are the key properties of 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide?
5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide has a molecular weight of 509.61 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N'-di(cyclobutyl)-3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazole-5,5-dicarboxamide is sourced from PubChem (CID 67220220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).