tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate

C33H42N8O3 — CID 167444123

About tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate

tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate (PubChem CID 167444123) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate
• PubChem CID: 167444123
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate
• SMILES: Cc1ncc(C(=O)NCCC2CCCCC2)cc1Nc1nn(C)c2nc(Nc3ccc(CC(=O)OC(C)(C)C)cc3)ncc12
• InChI: InChI=1S/C33H42N8O3/c1-21-27(18-24(19-35-21)31(43)34-16-15-22-9-7-6-8-10-22)38-29-26-20-36-32(39-30(26)41(5)40-29)37-25-13-11-23(12-14-25)17-28(42)44-33(2,3)4/h11-14,18-20,22H,6-10,15-17H2,1-5H3,(H,34,43)(H,38,40)(H,36,37,39)
• InChIKey: ICGYZLYXXPWIAV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate?

The IUPAC name of tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate (CID 167444123) is tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate is Cc1ncc(C(=O)NCCC2CCCCC2)cc1Nc1nn(C)c2nc(Nc3ccc(CC(=O)OC(C)(C)C)cc3)ncc12.

What is the InChIKey of tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate?

The InChIKey is ICGYZLYXXPWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-21-27(18-24(19-35-21)31(43)34-16-15-22-9-7-6-8-10-22)38-29-26-20-36-32(39-30(26)41(5)40-29)37-25-13-11-23(12-14-25)17-28(42)44-33(2,3)4/h11-14,18-20,22H,6-10,15-17H2,1-5H3,(H,34,43)(H,38,40)(H,36,37,39).

What are the key properties of tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate?

tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate has a molecular weight of 598.75 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate is sourced from PubChem (CID 167444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).