1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C28H28N8O2 — CID 138536453

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536453) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536453
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2Cc2ccncc2)n1
• InChI: InChI=1S/C28H28N8O2/c1-28(2,38)23-4-3-5-24(33-23)36-25-22(26(37)35(36)17-18-8-11-29-12-9-18)16-31-27(34-25)32-21-7-6-20-15-30-13-10-19(20)14-21/h3-9,11-12,14,16,30,38H,10,13,15,17H2,1-2H3,(H,31,32,34)
• InChIKey: YPXYTOWLANUCRF-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536453) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2Cc2ccncc2)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YPXYTOWLANUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-28(2,38)23-4-3-5-24(33-23)36-25-22(26(37)35(36)17-18-8-11-29-12-9-18)16-31-27(34-25)32-21-7-6-20-15-30-13-10-19(20)14-21/h3-9,11-12,14,16,30,38H,10,13,15,17H2,1-2H3,(H,31,32,34).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 508.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).