tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate

C28H38N6O4 — CID 58024748

About tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate (PubChem CID 58024748) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate
• PubChem CID: 58024748
• Molecular Formula: C28H38N6O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.30
• IUPAC Name: tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H38N6O4/c1-6-23-21(16-29-26(35)18-8-10-19(11-9-18)32-27(36)38-28(3,4)5)24(31-20-12-14-37-15-13-20)22-17-30-34(7-2)25(22)33-23/h8-11,17,20H,6-7,12-16H2,1-5H3,(H,29,35)(H,31,33)(H,32,36)
• InChIKey: NGIKHSOULMQFLL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate (CID 58024748) is tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate?

The InChIKey is NGIKHSOULMQFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-6-23-21(16-29-26(35)18-8-10-19(11-9-18)32-27(36)38-28(3,4)5)24(31-20-12-14-37-15-13-20)22-17-30-34(7-2)25(22)33-23/h8-11,17,20H,6-7,12-16H2,1-5H3,(H,29,35)(H,31,33)(H,32,36).

What are the key properties of tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate?

tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 58024748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).