3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid

C26H35N5O3 — CID 163747633

About 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid

3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid (PubChem CID 163747633) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid
• PubChem CID: 163747633
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(C)c1cc(C)cc(C(=O)O)c1
• InChI: InChI=1S/C26H35N5O3/c1-5-23-21(14-27-17(4)18-11-16(3)12-19(13-18)26(32)33)24(29-20-7-9-34-10-8-20)22-15-28-31(6-2)25(22)30-23/h11-13,15,17,20,27H,5-10,14H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: LNFRWXDQOUZESX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid?

The IUPAC name of 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid (CID 163747633) is 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid?

The canonical SMILES for 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(C)c1cc(C)cc(C(=O)O)c1.

What is the InChIKey of 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid?

The InChIKey is LNFRWXDQOUZESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-5-23-21(14-27-17(4)18-11-16(3)12-19(13-18)26(32)33)24(29-20-7-9-34-10-8-20)22-15-28-31(6-2)25(22)30-23/h11-13,15,17,20,27H,5-10,14H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid?

3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid has a molecular weight of 465.60 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]ethyl]-5-methylbenzoic acid is sourced from PubChem (CID 163747633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).