6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H30N10O2 — CID 168755937

About 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168755937) has the molecular formula C27H30N10O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168755937
• Molecular Formula: C27H30N10O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: [C-]#[N+]CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC=C)n(-c5ccc(=O)n(C(C)C)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C27H30N10O2/c1-5-12-35-26(39)22-17-29-27(31-25(22)37(35)23-10-11-24(38)36(32-23)19(2)3)30-20-6-8-21(9-7-20)34-15-13-33(14-16-34)18-28-4/h5-11,17,19H,1,12-16,18H2,2-3H3,(H,29,30,31)
• InChIKey: NIGNPWHXDOYYAG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 110.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168755937) is 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-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-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is [C-]#[N+]CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC=C)n(-c5ccc(=O)n(C(C)C)n5)c4n3)cc2)CC1.

What is the InChIKey of 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NIGNPWHXDOYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2/c1-5-12-35-26(39)22-17-29-27(31-25(22)37(35)23-10-11-24(38)36(32-23)19(2)3)30-20-6-8-21(9-7-20)34-15-13-33(14-16-34)18-28-4/h5-11,17,19H,1,12-16,18H2,2-3H3,(H,29,30,31).

What are the key properties of 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 526.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(isocyanomethyl)piperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168755937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).