1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

C26H20ClN7OS2 — CID 118482387

About 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118482387) has the molecular formula C26H20ClN7OS2 and a molecular weight of 546.08 g/mol. Its IUPAC name is 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• PubChem CID: 118482387
• Molecular Formula: C26H20ClN7OS2
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.09
• IUPAC Name: 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• SMILES: CN(c1nc(-c2ccc(Cl)s2)cs1)c1ncnc2nn(Cc3ccc(Cn4ccccc4=O)cc3)cc12
• InChI: InChI=1S/C26H20ClN7OS2/c1-32(26-30-20(15-36-26)21-9-10-22(27)37-21)25-19-14-34(31-24(19)28-16-29-25)13-18-7-5-17(6-8-18)12-33-11-3-2-4-23(33)35/h2-11,14-16H,12-13H2,1H3
• InChIKey: VOAGPGOTJOQSMO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 81.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The IUPAC name of 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118482387) is 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

What is the SMILES notation for 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The canonical SMILES for 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is CN(c1nc(-c2ccc(Cl)s2)cs1)c1ncnc2nn(Cc3ccc(Cn4ccccc4=O)cc3)cc12.

What is the InChIKey of 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The InChIKey is VOAGPGOTJOQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN7OS2/c1-32(26-30-20(15-36-26)21-9-10-22(27)37-21)25-19-14-34(31-24(19)28-16-29-25)13-18-7-5-17(6-8-18)12-33-11-3-2-4-23(33)35/h2-11,14-16H,12-13H2,1H3.

What are the key properties of 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 546.08 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118482387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).