2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol

C27H30N8O2 — CID 69203434

About 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol

2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol (PubChem CID 69203434) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol
• PubChem CID: 69203434
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol
• SMILES: Cc1cc(C)c2oc(Nc3ccc(-c4nn([C@H]5CCCN(CCO)C5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C27H30N8O2/c1-16-12-17(2)24-21(13-16)32-27(37-24)31-19-7-5-18(6-8-19)23-22-25(28)29-15-30-26(22)35(33-23)20-4-3-9-34(14-20)10-11-36/h5-8,12-13,15,20,36H,3-4,9-11,14H2,1-2H3,(H,31,32)(H2,28,29,30)/t20-/m0/s1
• InChIKey: DOJMIRCEQKSRFV-FQEVSTJZSA-N
• XLogP: 4.21
• TPSA: 131.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol (CID 69203434) is 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol.

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

The canonical SMILES for 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol is Cc1cc(C)c2oc(Nc3ccc(-c4nn([C@H]5CCCN(CCO)C5)c5ncnc(N)c45)cc3)nc2c1.

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

The InChIKey is DOJMIRCEQKSRFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-16-12-17(2)24-21(13-16)32-27(37-24)31-19-7-5-18(6-8-19)23-22-25(28)29-15-30-26(22)35(33-23)20-4-3-9-34(14-20)10-11-36/h5-8,12-13,15,20,36H,3-4,9-11,14H2,1-2H3,(H,31,32)(H2,28,29,30)/t20-/m0/s1.

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

2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol has a molecular weight of 498.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-amino-3-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 69203434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).