2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C23H24FN7OS — CID 138538066

About 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138538066) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138538066
• Molecular Formula: C23H24FN7OS
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.17
• IUPAC Name: 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)ns1
• InChI: InChI=1S/C23H24FN7OS/c1-23(2,24)18-10-19(29-33-18)31-20-17(21(32)30(31)16-5-6-16)12-26-22(28-20)27-15-4-3-14-11-25-8-7-13(14)9-15/h3-4,9-10,12,16,25H,5-8,11H2,1-2H3,(H,26,27,28)
• InChIKey: LZKSTEMQFQWDGO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_N_5B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138538066) is 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(F)c1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)ns1.

What is the InChIKey of 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is LZKSTEMQFQWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-23(2,24)18-10-19(29-33-18)31-20-17(21(32)30(31)16-5-6-16)12-26-22(28-20)27-15-4-3-14-11-25-8-7-13(14)9-15/h3-4,9-10,12,16,25H,5-8,11H2,1-2H3,(H,26,27,28).

What are the key properties of 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 465.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138538066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).