tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate

C41H55N9O4 — CID 169226007

About tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate (PubChem CID 169226007) has the molecular formula C41H55N9O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate
• PubChem CID: 169226007
• Molecular Formula: C41H55N9O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.44
• IUPAC Name: tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCC(C6CN(C(=O)OC(C)(C)C)C6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C41H55N9O4/c1-7-19-49-37(51)33-24-42-38(45-36(33)50(49)35-10-8-9-34(44-35)41(5,6)53)43-31-15-17-32(18-16-31)47-22-20-46(21-23-47)25-28-11-13-29(14-12-28)30-26-48(27-30)39(52)54-40(2,3)4/h7-10,15-18,24,28-30,53H,1,11-14,19-23,25-27H2,2-6H3,(H,42,43,45)
• InChIKey: DASIXXIYLXVFKS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 133.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	5.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate (CID 169226007) is tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCC(C6CN(C(=O)OC(C)(C)C)C6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate?

The InChIKey is DASIXXIYLXVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O4/c1-7-19-49-37(51)33-24-42-38(45-36(33)50(49)35-10-8-9-34(44-35)41(5,6)53)43-31-15-17-32(18-16-31)47-22-20-46(21-23-47)25-28-11-13-29(14-12-28)30-26-48(27-30)39(52)54-40(2,3)4/h7-10,15-18,24,28-30,53H,1,11-14,19-23,25-27H2,2-6H3,(H,42,43,45).

What are the key properties of tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate?

tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate has a molecular weight of 737.95 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]cyclohexyl]azetidine-1-carboxylate is sourced from PubChem (CID 169226007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).