3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide

C47H46N12O3 — CID 169433383

About 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide

3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide (PubChem CID 169433383) has the molecular formula C47H46N12O3 and a molecular weight of 826.97 g/mol. Its IUPAC name is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide
• PubChem CID: 169433383
• Molecular Formula: C47H46N12O3
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.38
• IUPAC Name: 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)Nc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCNC2)C1
• InChI: InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)55-59(46(40)52-29-50-44)34-10-8-25-57(28-34)26-23-39(60)54-45-41-43(32-17-21-38(22-18-32)62-36-13-5-2-6-14-36)56-58(47(41)53-30-51-45)33-9-7-24-49-27-33/h1-6,11-22,29-30,33-34,49H,7-10,23-28H2,(H2,48,50,52)(H,51,53,54,60)
• InChIKey: KDHMKKIPRIUMKL-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 176.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide?

The IUPAC name of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide (CID 169433383) is 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide.

What is the SMILES notation for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide?

The canonical SMILES for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)Nc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCNC2)C1.

What is the InChIKey of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide?

The InChIKey is KDHMKKIPRIUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)55-59(46(40)52-29-50-44)34-10-8-25-57(28-34)26-23-39(60)54-45-41-43(32-17-21-38(22-18-32)62-36-13-5-2-6-14-36)56-58(47(41)53-30-51-45)33-9-7-24-49-27-33/h1-6,11-22,29-30,33-34,49H,7-10,23-28H2,(H2,48,50,52)(H,51,53,54,60).

What are the key properties of 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide?

3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide has a molecular weight of 826.97 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 169433383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).