1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H30N10O — CID 172628984

About 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628984) has the molecular formula C24H30N10O and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172628984
• Molecular Formula: C24H30N10O
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.26
• IUPAC Name: 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cnn(C)c3)nc2n1-c1cccc(N(C)C2CCN(C)CC2)n1
• InChI: InChI=1S/C24H30N10O/c1-5-11-33-23(35)19-15-25-24(27-17-14-26-31(3)16-17)29-22(19)34(33)21-8-6-7-20(28-21)32(4)18-9-12-30(2)13-10-18/h5-8,14-16,18H,1,9-13H2,2-4H3,(H,25,27,29)
• InChIKey: KTERKNPTKPTWTB-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628984) is 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cnn(C)c3)nc2n1-c1cccc(N(C)C2CCN(C)CC2)n1.

What is the InChIKey of 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is KTERKNPTKPTWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10O/c1-5-11-33-23(35)19-15-25-24(27-17-14-26-31(3)16-17)29-22(19)34(33)21-8-6-7-20(28-21)32(4)18-9-12-30(2)13-10-18/h5-8,14-16,18H,1,9-13H2,2-4H3,(H,25,27,29).

What are the key properties of 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 474.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).