2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone

C29H34N6O3 — CID 46945866

IUPAC2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21
InChIInChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
InChIKeyXOLUUYCIKUMYDW-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.45
Rot. Bonds8

About 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone

2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46945866) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46945866
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21
InChIInChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
InChIKeyXOLUUYCIKUMYDW-UHFFFAOYSA-N
XLogP4.45
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone (CID 46945866) is 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone is CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21.
What is the InChIKey of 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XOLUUYCIKUMYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32).
What are the key properties of 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone?
2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 514.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46945866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).