1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H28N8S — CID 24971394

About 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24971394) has the molecular formula C31H28N8S and a molecular weight of 544.69 g/mol. Its IUPAC name is 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 24971394
• Molecular Formula: C31H28N8S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4nccs4)cc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C31H28N8S/c32-29-27-18-37-39(30(27)36-20-35-29)25-10-13-38(14-11-25)19-21-6-8-23(9-7-21)28-26(22-4-2-1-3-5-22)16-24(17-34-28)31-33-12-15-40-31/h1-9,12,15-18,20,25H,10-11,13-14,19H2,(H2,32,35,36)
• InChIKey: UNXZSCKLZOHNNN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 24971394) is 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4nccs4)cc3-c3ccccc3)cc2)CC1.

What is the InChIKey of 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UNXZSCKLZOHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8S/c32-29-27-18-37-39(30(27)36-20-35-29)25-10-13-38(14-11-25)19-21-6-8-23(9-7-21)28-26(22-4-2-1-3-5-22)16-24(17-34-28)31-33-12-15-40-31/h1-9,12,15-18,20,25H,10-11,13-14,19H2,(H2,32,35,36).

What are the key properties of 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 544.69 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[3-phenyl-5-(1,3-thiazol-2-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24971394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).