1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one

C28H30ClN9O2 — CID 22347328

About 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one

1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one (PubChem CID 22347328) has the molecular formula C28H30ClN9O2 and a molecular weight of 560.06 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
• PubChem CID: 22347328
• Molecular Formula: C28H30ClN9O2
• Molecular Weight: 560.06 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one
• SMILES: CNC(C)(C)C(=O)N1CCC(n2nc(-c3ccc(Nc4nc5cc(Cl)ccc5o4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C28H30ClN9O2/c1-28(2,31-3)26(39)37-12-10-19(11-13-37)38-25-22(24(30)32-15-33-25)23(36-38)16-4-7-18(8-5-16)34-27-35-20-14-17(29)6-9-21(20)40-27/h4-9,14-15,19,31H,10-13H2,1-3H3,(H,34,35)(H2,30,32,33)
• InChIKey: QJESOCKAGWOLLK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 140.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.06
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one?

The IUPAC name of 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one (CID 22347328) is 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one.

What is the SMILES notation for 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one?

The canonical SMILES for 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one is CNC(C)(C)C(=O)N1CCC(n2nc(-c3ccc(Nc4nc5cc(Cl)ccc5o4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one?

The InChIKey is QJESOCKAGWOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2/c1-28(2,31-3)26(39)37-12-10-19(11-13-37)38-25-22(24(30)32-15-33-25)23(36-38)16-4-7-18(8-5-16)34-27-35-20-14-17(29)6-9-21(20)40-27/h4-9,14-15,19,31H,10-13H2,1-3H3,(H,34,35)(H2,30,32,33).

What are the key properties of 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one?

1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one has a molecular weight of 560.06 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-[4-[(5-chloro-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methyl-2-(methylamino)propan-1-one is sourced from PubChem (CID 22347328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).