7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one

C30H38FN7O3 — CID 25176444

IUPAC7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(F)c(-c4ccccc4)n3)cnc21
InChIInChI=1S/C30H38FN7O3/c1-29(2)15-21(16-30(3,4)37(29)5)33-26-24(31)25(19-10-8-7-9-11-19)35-28(36-26)34-20-14-22-27(32-17-20)38(12-13-40-6)23(39)18-41-22/h7-11,14,17,21H,12-13,15-16,18H2,1-6H3,(H2,33,34,35,36)
InChIKeyKGCGAMCEMRZUHU-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.86
Rot. Bonds8

About 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one

7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 25176444) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID25176444
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC Name7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(F)c(-c4ccccc4)n3)cnc21
InChIInChI=1S/C30H38FN7O3/c1-29(2)15-21(16-30(3,4)37(29)5)33-26-24(31)25(19-10-8-7-9-11-19)35-28(36-26)34-20-14-22-27(32-17-20)38(12-13-40-6)23(39)18-41-22/h7-11,14,17,21H,12-13,15-16,18H2,1-6H3,(H2,33,34,35,36)
InChIKeyKGCGAMCEMRZUHU-UHFFFAOYSA-N
XLogP4.86
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one (CID 25176444) is 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one is COCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(F)c(-c4ccccc4)n3)cnc21.
What is the InChIKey of 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is KGCGAMCEMRZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-29(2)15-21(16-30(3,4)37(29)5)33-26-24(31)25(19-10-8-7-9-11-19)35-28(36-26)34-20-14-22-27(32-17-20)38(12-13-40-6)23(39)18-41-22/h7-11,14,17,21H,12-13,15-16,18H2,1-6H3,(H2,33,34,35,36).
What are the key properties of 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one?
7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 563.68 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidin-2-yl]amino]-4-(2-methoxyethyl)pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 25176444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).