4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one

C₂₃H₂₁ClFN₇O₂ — CID 170182312

About 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one

4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one (PubChem CID 170182312) has the molecular formula C₂₃H₂₁ClFN₇O₂ and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 170182312
• Molecular Formula: C₂₃H₂₁ClFN₇O₂
• Molecular Weight: 481.92 g/mol
• Exact Mass: 481.14
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one
• SMILES: C[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3cn[nH]c(=O)c3n2)C[C@@H](c2cnn(C3CC3)c2)O1
• InChI: InChI=1S/C23H21ClFN7O2/c1-12-9-31(11-19(34-12)13-7-27-32(10-13)15-3-4-15)23-28-20(16-5-2-14(24)6-18(16)25)17-8-26-30-22(33)21(17)29-23/h2,5-8,10,12,15,19H,3-4,9,11H2,1H3,(H,30,33)/t12-,19-/m0/s1
• InChIKey: UWMGYNINOGZWRA-BUXKBTBVSA-N
• XLogP: 3.67
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.92
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one (CID 170182312) is 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one is C[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3cn[nH]c(=O)c3n2)C[C@@H](c2cnn(C3CC3)c2)O1.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one?

The InChIKey is UWMGYNINOGZWRA-BUXKBTBVSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-12-9-31(11-19(34-12)13-7-27-32(10-13)15-3-4-15)23-28-20(16-5-2-14(24)6-18(16)25)17-8-26-30-22(33)21(17)29-23/h2,5-8,10,12,15,19H,3-4,9,11H2,1H3,(H,30,33)/t12-,19-/m0/s1.

What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one?

4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 481.92 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 170182312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170182312 — identifiers, structure, computed properties (public domain)

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