1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C28H27N7O3S — CID 123643573

About 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 123643573) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 123643573
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27N7O3S/c1-18(36)34-11-3-4-20(14-34)35-28-25(27(29)31-16-32-28)26(33-35)19-7-9-21(10-8-19)38-23-6-2-5-22(12-23)37-15-24-13-30-17-39-24/h2,5-10,12-13,16-17,20H,3-4,11,14-15H2,1H3,(H2,29,31,32)
• InChIKey: AFKZOKAFHDPJGG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 121.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 123643573) is 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is AFKZOKAFHDPJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-18(36)34-11-3-4-20(14-34)35-28-25(27(29)31-16-32-28)26(33-35)19-7-9-21(10-8-19)38-23-6-2-5-22(12-23)37-15-24-13-30-17-39-24/h2,5-10,12-13,16-17,20H,3-4,11,14-15H2,1H3,(H2,29,31,32).

What are the key properties of 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 541.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123643573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).