N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C28H32N8OS — CID 69206532

About N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 69206532) has the molecular formula C28H32N8OS and a molecular weight of 528.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• PubChem CID: 69206532
• Molecular Formula: C28H32N8OS
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• SMILES: CSCCN1CCC[C@@H](n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H32N8OS/c1-17-13-18(2)25-22(14-17)33-28(37-25)32-20-8-6-19(7-9-20)24-23-26(29)30-16-31-27(23)36(34-24)21-5-4-10-35(15-21)11-12-38-3/h6-9,13-14,16,21H,4-5,10-12,15H2,1-3H3,(H,32,33)(H2,29,30,31)/t21-/m1/s1
• InChIKey: QTILOYWOPSDYOZ-OAQYLSRUSA-N
• XLogP: 5.58
• TPSA: 110.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 69206532) is N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is CSCCN1CCC[C@@H](n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The InChIKey is QTILOYWOPSDYOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N8OS/c1-17-13-18(2)25-22(14-17)33-28(37-25)32-20-8-6-19(7-9-20)24-23-26(29)30-16-31-27(23)36(34-24)21-5-4-10-35(15-21)11-12-38-3/h6-9,13-14,16,21H,4-5,10-12,15H2,1-3H3,(H,32,33)(H2,29,30,31)/t21-/m1/s1.

What are the key properties of N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 528.69 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[(3R)-1-(2-methylsulfanylethyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69206532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).