[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C27H33FN6O5 — CID 22254674

IUPAC[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H33FN6O5/c1-27(25(36)34-11-9-19(35)14-34)15-38-24(39-16-27)23-31-21(17-4-6-18(28)7-5-17)22(32-23)20-8-10-29-26(30-20)37-13-12-33(2)3/h4-8,10,19,24,35H,9,11-16H2,1-3H3,(H,31,32)
InChIKeyOBNJJPAUWCZSNU-UHFFFAOYSA-N
MW540.60 g/mol
LogP2.26
Rot. Bonds8

About [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 22254674) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID22254674
Molecular FormulaC27H33FN6O5
Molecular Weight540.60 g/mol
Exact Mass540.25
IUPAC Name[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H33FN6O5/c1-27(25(36)34-11-9-19(35)14-34)15-38-24(39-16-27)23-31-21(17-4-6-18(28)7-5-17)22(32-23)20-8-10-29-26(30-20)37-13-12-33(2)3/h4-8,10,19,24,35H,9,11-16H2,1-3H3,(H,31,32)
InChIKeyOBNJJPAUWCZSNU-UHFFFAOYSA-N
XLogP2.26
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 22254674) is [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCC(O)C4)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is OBNJJPAUWCZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-27(25(36)34-11-9-19(35)14-34)15-38-24(39-16-27)23-31-21(17-4-6-18(28)7-5-17)22(32-23)20-8-10-29-26(30-20)37-13-12-33(2)3/h4-8,10,19,24,35H,9,11-16H2,1-3H3,(H,31,32).
What are the key properties of [2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-[5-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 540.60 g/mol, XLogP of 2.26, 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)ethoxy]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 22254674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).