4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one

C27H25ClFN5O3 — CID 177234017

About 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one

4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one (PubChem CID 177234017) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one
• PubChem CID: 177234017
• Molecular Formula: C27H25ClFN5O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.16
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one
• SMILES: Cc1nc2nc([C@H]3CCO[C@@H](c4ccn(C5CC5)c(=O)c4)C3)c(=O)n(-c3ccc(Cl)cc3F)c2nc1C
• InChI: InChI=1S/C27H25ClFN5O3/c1-14-15(2)31-26-25(30-14)32-24(27(36)34(26)21-6-3-18(28)13-20(21)29)17-8-10-37-22(11-17)16-7-9-33(19-4-5-19)23(35)12-16/h3,6-7,9,12-13,17,19,22H,4-5,8,10-11H2,1-2H3/t17-,22+/m0/s1
• InChIKey: CMKDWKPJENUHEB-HTAPYJJXSA-N
• XLogP: 4.72
• TPSA: 91.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one (CID 177234017) is 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one is Cc1nc2nc([C@H]3CCO[C@@H](c4ccn(C5CC5)c(=O)c4)C3)c(=O)n(-c3ccc(Cl)cc3F)c2nc1C.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one?

The InChIKey is CMKDWKPJENUHEB-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-14-15(2)31-26-25(30-14)32-24(27(36)34(26)21-6-3-18(28)13-20(21)29)17-8-10-37-22(11-17)16-7-9-33(19-4-5-19)23(35)12-16/h3,6-7,9,12-13,17,19,22H,4-5,8,10-11H2,1-2H3/t17-,22+/m0/s1.

What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one?

4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one has a molecular weight of 521.98 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropyl-2-oxo-4-pyridinyl)oxan-4-yl]-6,7-dimethylpyrazino[2,3-b]pyrazin-3-one is sourced from PubChem (CID 177234017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).