2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

C53H60N14O3 — CID 152692680

About 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (PubChem CID 152692680) has the molecular formula C53H60N14O3 and a molecular weight of 941.16 g/mol. Its IUPAC name is 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
• PubChem CID: 152692680
• Molecular Formula: C53H60N14O3
• Molecular Weight: 941.16 g/mol
• Exact Mass: 940.50
• IUPAC Name: 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
• SMILES: CN(C)CC(C(=O)C(CN(C)C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C53H60N14O3/c1-62(2)31-43(64-27-23-37(24-28-64)66-52-45(50(54)56-33-58-52)47(60-66)35-15-19-41(20-16-35)69-39-11-7-5-8-12-39)49(68)44(32-63(3)4)65-29-25-38(26-30-65)67-53-46(51(55)57-34-59-53)48(61-67)36-17-21-42(22-18-36)70-40-13-9-6-10-14-40/h5-22,33-34,37-38,43-44H,23-32H2,1-4H3,(H2,54,56,58)(H2,55,57,59)
• InChIKey: ZPXDOSQIBSWSTD-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 187.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.16
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?

The IUPAC name of 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (CID 152692680) is 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.

What is the SMILES notation for 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?

The canonical SMILES for 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is CN(C)CC(C(=O)C(CN(C)C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?

The InChIKey is ZPXDOSQIBSWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N14O3/c1-62(2)31-43(64-27-23-37(24-28-64)66-52-45(50(54)56-33-58-52)47(60-66)35-15-19-41(20-16-35)69-39-11-7-5-8-12-39)49(68)44(32-63(3)4)65-29-25-38(26-30-65)67-53-46(51(55)57-34-59-53)48(61-67)36-17-21-42(22-18-36)70-40-13-9-6-10-14-40/h5-22,33-34,37-38,43-44H,23-32H2,1-4H3,(H2,54,56,58)(H2,55,57,59).

What are the key properties of 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?

2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one has a molecular weight of 941.16 g/mol, XLogP of 7.45, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is sourced from PubChem (CID 152692680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).