1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one

C28H41N7O2 — CID 166976084

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166976084) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166976084
• Molecular Formula: C28H41N7O2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.33
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCCn1c(=O)c2cnc(NC3CCN(C4CCCC(C)C4)CC3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C28H41N7O2/c1-5-14-34-26(36)22-18-29-27(30-20-12-15-33(16-13-20)21-9-6-8-19(2)17-21)32-25(22)35(34)24-11-7-10-23(31-24)28(3,4)37/h7,10-11,18-21,37H,5-6,8-9,12-17H2,1-4H3,(H,29,30,32)
• InChIKey: NYTXMZNAIZFBCU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one (CID 166976084) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one is CCCn1c(=O)c2cnc(NC3CCN(C4CCCC(C)C4)CC3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NYTXMZNAIZFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2/c1-5-14-34-26(36)22-18-29-27(30-20-12-15-33(16-13-20)21-9-6-8-19(2)17-21)32-25(22)35(34)24-11-7-10-23(31-24)28(3,4)37/h7,10-11,18-21,37H,5-6,8-9,12-17H2,1-4H3,(H,29,30,32).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 507.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-(3-methylcyclohexyl)piperidin-4-yl]amino]-2-propylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166976084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).