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

C26H27F2N7O2 — CID 138537183

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

1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537183) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537183
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-c1ccnc(C2(O)CC(F)(F)C2)c1
• InChI: InChI=1S/C26H27F2N7O2/c1-15(2)34-23(36)20-12-31-24(32-18-4-3-16-5-7-29-11-17(16)9-18)33-22(20)35(34)19-6-8-30-21(10-19)25(37)13-26(27,28)14-25/h3-4,6,8-10,12,15,29,37H,5,7,11,13-14H2,1-2H3,(H,31,32,33)
• InChIKey: NJMCJSJLPPAIRW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537183) is 1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-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-c1ccnc(C2(O)CC(F)(F)C2)c1.

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

The InChIKey is NJMCJSJLPPAIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-15(2)34-23(36)20-12-31-24(32-18-4-3-16-5-7-29-11-17(16)9-18)33-22(20)35(34)19-6-8-30-21(10-19)25(37)13-26(27,28)14-25/h3-4,6,8-10,12,15,29,37H,5,7,11,13-14H2,1-2H3,(H,31,32,33).

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

1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 507.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).