tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C38H50N8O3 — CID 162719606

About tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 162719606) has the molecular formula C38H50N8O3 and a molecular weight of 666.87 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 162719606
• Molecular Formula: C38H50N8O3
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.40
• IUPAC Name: tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)CC1
• InChI: InChI=1S/C38H50N8O3/c1-38(2,3)49-37(47)45-23-21-43(22-24-45)25-27-17-19-44(20-18-27)29-11-13-30(14-12-29)46-36-33(35(39)40-26-41-36)34(42-46)28-9-15-32(16-10-28)48-31-7-5-4-6-8-31/h4-10,15-16,26-27,29-30H,11-14,17-25H2,1-3H3,(H2,39,40,41)
• InChIKey: NTXGTULTOYOIMB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 162719606) is tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is NTXGTULTOYOIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O3/c1-38(2,3)49-37(47)45-23-21-43(22-24-45)25-27-17-19-44(20-18-27)29-11-13-30(14-12-29)46-36-33(35(39)40-26-41-36)34(42-46)28-9-15-32(16-10-28)48-31-7-5-4-6-8-31/h4-10,15-16,26-27,29-30H,11-14,17-25H2,1-3H3,(H2,39,40,41).

What are the key properties of tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 666.87 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162719606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).