1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H32N10O2 — CID 172628870

About 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628870) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172628870
• Molecular Formula: C28H32N10O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cnc4c(cnn4C(C)C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C28H32N10O2/c1-5-11-36-27(39)22-17-30-28(32-20-14-19-15-31-37(18(2)3)25(19)29-16-20)34-26(22)38(36)23-7-6-8-24(33-23)40-21-9-12-35(4)13-10-21/h5-8,14-18,21H,1,9-13H2,2-4H3,(H,30,32,34)
• InChIKey: VQJZCVDYPJVRNM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 120.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628870) is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cnc4c(cnn4C(C)C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

What is the InChIKey of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is VQJZCVDYPJVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2/c1-5-11-36-27(39)22-17-30-28(32-20-14-19-15-31-37(18(2)3)25(19)29-16-20)34-26(22)38(36)23-7-6-8-24(33-23)40-21-9-12-35(4)13-10-21/h5-8,14-18,21H,1,9-13H2,2-4H3,(H,30,32,34).

What are the key properties of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 540.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).