tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate

C33H34FN7O3 — CID 118482581

About tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 118482581) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 118482581
• Molecular Formula: C33H34FN7O3
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.27
• IUPAC Name: tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1c(CNc2ncnc3nn(Cc4ccc(Cn5ccccc5=O)cc4)cc23)c(F)cc2c1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C33H34FN7O3/c1-21-25(28(34)13-24-17-40(18-26(21)24)32(43)44-33(2,3)4)14-35-30-27-19-41(38-31(27)37-20-36-30)16-23-10-8-22(9-11-23)15-39-12-6-5-7-29(39)42/h5-13,19-20H,14-18H2,1-4H3,(H,35,36,37,38)
• InChIKey: DQHKHKJYTLXJOF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 118482581) is tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate is Cc1c(CNc2ncnc3nn(Cc4ccc(Cn5ccccc5=O)cc4)cc23)c(F)cc2c1CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is DQHKHKJYTLXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3/c1-21-25(28(34)13-24-17-40(18-26(21)24)32(43)44-33(2,3)4)14-35-30-27-19-41(38-31(27)37-20-36-30)16-23-10-8-22(9-11-23)15-39-12-6-5-7-29(39)42/h5-13,19-20H,14-18H2,1-4H3,(H,35,36,37,38).

What are the key properties of tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 118482581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).