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

C44H50N10O3 — CID 170158111

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

1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione (PubChem CID 170158111) has the molecular formula C44H50N10O3 and a molecular weight of 766.95 g/mol. Its IUPAC name is 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione
• PubChem CID: 170158111
• Molecular Formula: C44H50N10O3
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.41
• IUPAC Name: 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(CC3CCN(c4ccc(-n5ccc(=O)[nH]c5=O)cc4)CC3)CC2)CC1
• InChI: InChI=1S/C44H50N10O3/c45-42-40-41(33-6-12-38(13-7-33)57-37-4-2-1-3-5-37)49-54(43(40)47-30-46-42)36-18-23-51(24-19-36)28-31-14-21-50(22-15-31)29-32-16-25-52(26-17-32)34-8-10-35(11-9-34)53-27-20-39(55)48-44(53)56/h1-13,20,27,30-32,36H,14-19,21-26,28-29H2,(H2,45,46,47)(H,48,55,56)
• InChIKey: JVGCAODIYOUYFG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 143.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione (CID 170158111) is 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(CC3CCN(c4ccc(-n5ccc(=O)[nH]c5=O)cc4)CC3)CC2)CC1.

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

The InChIKey is JVGCAODIYOUYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O3/c45-42-40-41(33-6-12-38(13-7-33)57-37-4-2-1-3-5-37)49-54(43(40)47-30-46-42)36-18-23-51(24-19-36)28-31-14-21-50(22-15-31)29-32-16-25-52(26-17-32)34-8-10-35(11-9-34)53-27-20-39(55)48-44(53)56/h1-13,20,27,30-32,36H,14-19,21-26,28-29H2,(H2,45,46,47)(H,48,55,56).

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

1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione has a molecular weight of 766.95 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170158111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).