1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione

C41H41N9O3 — CID 170158175

About 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione

1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione (PubChem CID 170158175) has the molecular formula C41H41N9O3 and a molecular weight of 707.84 g/mol. Its IUPAC name is 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione
• PubChem CID: 170158175
• Molecular Formula: C41H41N9O3
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.33
• IUPAC Name: 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(CCCC#Cc3ccc(-n4ccc(=O)[nH]c4=O)cc3)C2)CC1
• InChI: InChI=1S/C41H41N9O3/c42-39-37-38(30-12-16-35(17-13-30)53-34-8-4-1-5-9-34)46-50(40(37)44-28-43-39)32-19-24-48(25-20-32)33-18-23-47(27-33)22-6-2-3-7-29-10-14-31(15-11-29)49-26-21-36(51)45-41(49)52/h1,4-5,8-17,21,26,28,32-33H,2,6,18-20,22-25,27H2,(H2,42,43,44)(H,45,51,52)
• InChIKey: AKUGGQYJCGNWFD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 140.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione (CID 170158175) is 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(CCCC#Cc3ccc(-n4ccc(=O)[nH]c4=O)cc3)C2)CC1.

What is the InChIKey of 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione?

The InChIKey is AKUGGQYJCGNWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O3/c42-39-37-38(30-12-16-35(17-13-30)53-34-8-4-1-5-9-34)46-50(40(37)44-28-43-39)32-19-24-48(25-20-32)33-18-23-47(27-33)22-6-2-3-7-29-10-14-31(15-11-29)49-26-21-36(51)45-41(49)52/h1,4-5,8-17,21,26,28,32-33H,2,6,18-20,22-25,27H2,(H2,42,43,44)(H,45,51,52).

What are the key properties of 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione?

1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione has a molecular weight of 707.84 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]pent-1-ynyl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170158175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).