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

C25H25ClFN7O2 — CID 168887556

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

4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 168887556) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 168887556
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one
• SMILES: CCn1ncc2c(-c3ccc(Cl)cc3F)nc(N3C[C@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc2c1=O
• InChI: InChI=1S/C25H25ClFN7O2/c1-3-33-24(35)23-19(10-29-33)22(18-7-4-16(26)8-20(18)27)30-25(31-23)32-11-14(2)36-21(13-32)15-9-28-34(12-15)17-5-6-17/h4,7-10,12,14,17,21H,3,5-6,11,13H2,1-2H3/t14-,21+/m0/s1
• InChIKey: AIRHIXITSDWFAG-LHSJRXKWSA-N
• XLogP: 4.16
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one (CID 168887556) is 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one.

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

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one is CCn1ncc2c(-c3ccc(Cl)cc3F)nc(N3C[C@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc2c1=O.

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

The InChIKey is AIRHIXITSDWFAG-LHSJRXKWSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-3-33-24(35)23-19(10-29-33)22(18-7-4-16(26)8-20(18)27)30-25(31-23)32-11-14(2)36-21(13-32)15-9-28-34(12-15)17-5-6-17/h4,7-10,12,14,17,21H,3,5-6,11,13H2,1-2H3/t14-,21+/m0/s1.

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

4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 509.97 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 168887556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).