1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one

C27H29FN8O2 — CID 170628349

About 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one

1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one (PubChem CID 170628349) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
• PubChem CID: 170628349
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
• SMILES: CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1nc(C#CCN2CCCC2=O)ncc1F
• InChI: InChI=1S/C27H29FN8O2/c1-18-10-13-34(22-16-21(32-33-26(22)29)19-6-2-3-7-23(19)37)14-15-36(18)27-20(28)17-30-24(31-27)8-4-11-35-12-5-9-25(35)38/h2-3,6-7,16-18,37H,5,9-15H2,1H3,(H2,29,33)
• InChIKey: FLSXTYYCMBEINO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one (CID 170628349) is 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1nc(C#CCN2CCCC2=O)ncc1F.

What is the InChIKey of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?

The InChIKey is FLSXTYYCMBEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-18-10-13-34(22-16-21(32-33-26(22)29)19-6-2-3-7-23(19)37)14-15-36(18)27-20(28)17-30-24(31-27)8-4-11-35-12-5-9-25(35)38/h2-3,6-7,16-18,37H,5,9-15H2,1H3,(H2,29,33).

What are the key properties of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one?

1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one has a molecular weight of 516.58 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-5-fluoropyrimidin-2-yl]prop-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 170628349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).