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

C29H35FN6O4 — CID 22254781

IUPAC[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)[nH]2)OC1
InChIInChI=1S/C29H35FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h7-12,21,26H,2-6,13-18H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyGGVRLFCAKWEJBD-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.33
Rot. Bonds6

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

[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254781) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22254781
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Name[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)[nH]2)OC1
InChIInChI=1S/C29H35FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h7-12,21,26H,2-6,13-18H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyGGVRLFCAKWEJBD-UHFFFAOYSA-N
XLogP4.33
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254781) is [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)[nH]2)OC1.
What is the InChIKey of [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is GGVRLFCAKWEJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h7-12,21,26H,2-6,13-18H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 550.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).