3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C36H49N9O4 — CID 165406264

About 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 165406264) has the molecular formula C36H49N9O4 and a molecular weight of 671.85 g/mol. Its IUPAC name is 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• PubChem CID: 165406264
• Molecular Formula: C36H49N9O4
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.39
• IUPAC Name: 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• SMILES: CC(C)(N)CCOC(C)(C)CCOCCC=O.CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1
• InChI: InChI=1S/C23H22N8O.C13H27NO3/c1-30-7-6-14-8-13(2-3-16(14)11-30)10-31-22-19(21(24)26-12-27-22)20(29-31)15-4-5-18-17(9-15)28-23(25)32-18;1-12(2,14)6-11-17-13(3,4)7-10-16-9-5-8-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,28)(H2,24,26,27);8H,5-7,9-11,14H2,1-4H3
• InChIKey: UVFAHNKNOXOQJU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 186.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The IUPAC name of 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 165406264) is 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The canonical SMILES for 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is CC(C)(N)CCOC(C)(C)CCOCCC=O.CN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.

What is the InChIKey of 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

The InChIKey is UVFAHNKNOXOQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O.C13H27NO3/c1-30-7-6-14-8-13(2-3-16(14)11-30)10-31-22-19(21(24)26-12-27-22)20(29-31)15-4-5-18-17(9-15)28-23(25)32-18;1-12(2,14)6-11-17-13(3,4)7-10-16-9-5-8-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,25,28)(H2,24,26,27);8H,5-7,9-11,14H2,1-4H3.

What are the key properties of 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?

3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 671.85 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 165406264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).