5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C40H42N10O4 — CID 170269317

About 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 170269317) has the molecular formula C40H42N10O4 and a molecular weight of 726.84 g/mol. Its IUPAC name is 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 170269317
• Molecular Formula: C40H42N10O4
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.34
• IUPAC Name: 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC2CN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)C3)CC2C1
• InChI: InChI=1S/C40H42N10O4/c41-37-35-36(25-6-9-31(10-7-25)54-30-4-2-1-3-5-30)47-50(38(35)44-23-43-37)29-16-26-21-48(22-27(26)17-29)19-24-14-15-49(20-24)28-8-11-32(42-18-28)39(52)45-33-12-13-34(51)46-40(33)53/h1-11,18,23-24,26-27,29,33H,12-17,19-22H2,(H,45,52)(H2,41,43,44)(H,46,51,53)
• InChIKey: NGAGJFNYBKQDEQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 173.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 170269317) is 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC2CN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)C3)CC2C1.

What is the InChIKey of 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is NGAGJFNYBKQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O4/c41-37-35-36(25-6-9-31(10-7-25)54-30-4-2-1-3-5-30)47-50(38(35)44-23-43-37)29-16-26-21-48(22-27(26)17-29)19-24-14-15-49(20-24)28-8-11-32(42-18-28)39(52)45-33-12-13-34(51)46-40(33)53/h1-11,18,23-24,26-27,29,33H,12-17,19-22H2,(H,45,52)(H2,41,43,44)(H,46,51,53).

What are the key properties of 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 726.84 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170269317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).