6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H36N10O2 — CID 168756033

About 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168756033) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168756033
• Molecular Formula: C30H36N10O2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.30
• IUPAC Name: 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(N5CCC(N(C)C)CC5)c[nH]c4c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C30H36N10O2/c1-6-13-38-29(42)23-17-32-30(34-28(23)40(38)26-9-10-27(41)39(35-26)19(2)3)33-20-7-8-22-24(16-20)31-18-25(22)37-14-11-21(12-15-37)36(4)5/h6-10,16-19,21,31H,1,11-15H2,2-5H3,(H,32,33,34)
• InChIKey: HJTCXUQPFZNOHM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 121.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168756033) is 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(N5CCC(N(C)C)CC5)c[nH]c4c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HJTCXUQPFZNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O2/c1-6-13-38-29(42)23-17-32-30(34-28(23)40(38)26-9-10-27(41)39(35-26)19(2)3)33-20-7-8-22-24(16-20)31-18-25(22)37-14-11-21(12-15-37)36(4)5/h6-10,16-19,21,31H,1,11-15H2,2-5H3,(H,32,33,34).

What are the key properties of 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 568.69 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[4-(dimethylamino)piperidin-1-yl]-1H-indol-6-yl]amino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).