1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C24H27FN6OS — CID 138536698

About 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536698) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536698
• Molecular Formula: C24H27FN6OS
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.20
• IUPAC Name: 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccsc1C(C)(C)F
• InChI: InChI=1S/C24H27FN6OS/c1-14(2)30-22(32)18-13-27-23(28-17-6-5-15-7-9-26-12-16(15)11-17)29-21(18)31(30)19-8-10-33-20(19)24(3,4)25/h5-6,8,10-11,13-14,26H,7,9,12H2,1-4H3,(H,27,28,29)
• InChIKey: OHILRGRPVXCLFE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536698) is 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccsc1C(C)(C)F.

What is the InChIKey of 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is OHILRGRPVXCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-14(2)30-22(32)18-13-27-23(28-17-6-5-15-7-9-26-12-16(15)11-17)29-21(18)31(30)19-8-10-33-20(19)24(3,4)25/h5-6,8,10-11,13-14,26H,7,9,12H2,1-4H3,(H,27,28,29).

What are the key properties of 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 466.59 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluoropropan-2-yl)thiophen-3-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).