1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C27H32N6O2 — CID 138537717

About 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537717) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537717
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCC(O)C4)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C27H32N6O2/c1-16(2)32-25(35)22-15-29-26(30-19-8-6-18-13-21(34)9-7-17(18)12-19)31-24(22)33(32)20-10-11-28-23(14-20)27(3,4)5/h6,8,10-12,14-16,21,34H,7,9,13H2,1-5H3,(H,29,30,31)
• InChIKey: JZVDTXSXVASLJE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537717) is 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCC(O)C4)nc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JZVDTXSXVASLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-16(2)32-25(35)22-15-29-26(30-19-8-6-18-13-21(34)9-7-17(18)12-19)31-24(22)33(32)20-10-11-28-23(14-20)27(3,4)5/h6,8,10-12,14-16,21,34H,7,9,13H2,1-5H3,(H,29,30,31).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 472.59 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).