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

C27H34FN7O4 — CID 22254927

IUPAC[2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H34FN7O4/c1-27(25(36)35-12-14-37-15-13-35)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-9-29-26(31-20)30-10-11-34(2)3/h4-9,24H,10-17H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyULOBHYRZXVMYNK-UHFFFAOYSA-N
MW539.61 g/mol
LogP2.56
Rot. Bonds8

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

[2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254927) has the molecular formula C27H34FN7O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is [2-[5-[2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22254927
Molecular FormulaC27H34FN7O4
Molecular Weight539.61 g/mol
Exact Mass539.27
IUPAC Name[2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H34FN7O4/c1-27(25(36)35-12-14-37-15-13-35)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-9-29-26(31-20)30-10-11-34(2)3/h4-9,24H,10-17H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyULOBHYRZXVMYNK-UHFFFAOYSA-N
XLogP2.56
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[5-[2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254927) is [2-[5-[2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is ULOBHYRZXVMYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O4/c1-27(25(36)35-12-14-37-15-13-35)16-38-24(39-17-27)23-32-21(18-4-6-19(28)7-5-18)22(33-23)20-8-9-29-26(31-20)30-10-11-34(2)3/h4-9,24H,10-17H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of [2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[5-[2-[2-(dimethylamino)ethylamino]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 539.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[2-(dimethylamino)ethylamino]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 22254927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).