1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H25N7O — CID 175363779

About 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175363779) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 175363779
• Molecular Formula: C27H25N7O
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ccc(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)cc1
• InChI: InChI=1S/C27H25N7O/c28-19-8-10-20(11-9-19)33-15-14-21(16-33)34-27-24(26(29)30-17-31-27)25(32-34)18-6-12-23(13-7-18)35-22-4-2-1-3-5-22/h1-13,17,21H,14-16,28H2,(H2,29,30,31)
• InChIKey: PDVLVYANZMZFJN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 108.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 175363779) is 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ccc(N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)cc1.

What is the InChIKey of 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is PDVLVYANZMZFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c28-19-8-10-20(11-9-19)33-15-14-21(16-33)34-27-24(26(29)30-17-31-27)25(32-34)18-6-12-23(13-7-18)35-22-4-2-1-3-5-22/h1-13,17,21H,14-16,28H2,(H2,29,30,31).

What are the key properties of 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 463.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).