[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C30H31FN6O5 — CID 22254987

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H31FN6O5/c1-30(28(38)37-12-14-40-15-13-37)17-41-27(42-18-30)26-35-24(19-6-8-20(31)9-7-19)25(36-26)23-10-11-32-29(34-23)33-21-4-3-5-22(16-21)39-2/h3-11,16,27H,12-15,17-18H2,1-2H3,(H,35,36)(H,32,33,34)
InChIKeyMIRHUPXBTBSAEY-UHFFFAOYSA-N
MW574.61 g/mol
LogP4.34
Rot. Bonds7

About [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254987) has the molecular formula C30H31FN6O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22254987
Molecular FormulaC30H31FN6O5
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C30H31FN6O5/c1-30(28(38)37-12-14-40-15-13-37)17-41-27(42-18-30)26-35-24(19-6-8-20(31)9-7-19)25(36-26)23-10-11-32-29(34-23)33-21-4-3-5-22(16-21)39-2/h3-11,16,27H,12-15,17-18H2,1-2H3,(H,35,36)(H,32,33,34)
InChIKeyMIRHUPXBTBSAEY-UHFFFAOYSA-N
XLogP4.34
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254987) is [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is COc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is MIRHUPXBTBSAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O5/c1-30(28(38)37-12-14-40-15-13-37)17-41-27(42-18-30)26-35-24(19-6-8-20(31)9-7-19)25(36-26)23-10-11-32-29(34-23)33-21-4-3-5-22(16-21)39-2/h3-11,16,27H,12-15,17-18H2,1-2H3,(H,35,36)(H,32,33,34).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 574.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).