4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide

C29H28N8O3 — CID 118623480

About 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide

4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide (PubChem CID 118623480) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
• PubChem CID: 118623480
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide
• SMILES: COc1ccc(Cn2nc(NC3CCNC3)c3c(Oc4ccc(C(=O)Nc5ccncn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C29H28N8O3/c1-39-22-6-2-19(3-7-22)17-37-28-26(27(36-37)34-21-10-13-30-16-21)24(11-15-32-28)40-23-8-4-20(5-9-23)29(38)35-25-12-14-31-18-33-25/h2-9,11-12,14-15,18,21,30H,10,13,16-17H2,1H3,(H,34,36)(H,31,33,35,38)
• InChIKey: TVAXLRDFWBUNNV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide?

The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide (CID 118623480) is 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide.

What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide?

The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide is COc1ccc(Cn2nc(NC3CCNC3)c3c(Oc4ccc(C(=O)Nc5ccncn5)cc4)ccnc32)cc1.

What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide?

The InChIKey is TVAXLRDFWBUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-39-22-6-2-19(3-7-22)17-37-28-26(27(36-37)34-21-10-13-30-16-21)24(11-15-32-28)40-23-8-4-20(5-9-23)29(38)35-25-12-14-31-18-33-25/h2-9,11-12,14-15,18,21,30H,10,13,16-17H2,1H3,(H,34,36)(H,31,33,35,38).

What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide?

4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide has a molecular weight of 536.60 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 118623480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).