[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol

C23H27FN6O3 — CID 22255633

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol
SMILESCN1CCN(c2nccc(-c3[nH]c(C4OCC(CO)CO4)nc3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H27FN6O3/c1-29-8-10-30(11-9-29)23-25-7-6-18(26-23)20-19(16-2-4-17(24)5-3-16)27-21(28-20)22-32-13-15(12-31)14-33-22/h2-7,15,22,31H,8-14H2,1H3,(H,27,28)
InChIKeyKXLQRLWKERKBEO-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.08
Rot. Bonds5

About [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol

[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol (PubChem CID 22255633) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol
PubChem CID22255633
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol
SMILESCN1CCN(c2nccc(-c3[nH]c(C4OCC(CO)CO4)nc3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H27FN6O3/c1-29-8-10-30(11-9-29)23-25-7-6-18(26-23)20-19(16-2-4-17(24)5-3-16)27-21(28-20)22-32-13-15(12-31)14-33-22/h2-7,15,22,31H,8-14H2,1H3,(H,27,28)
InChIKeyKXLQRLWKERKBEO-UHFFFAOYSA-N
XLogP2.08
TPSA99.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 22255352
2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 54164823
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
CID 22255580
[2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
CID 22254980
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 54392322
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
CID 54461105
N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54059720
N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54303106
2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide
CID 54086198
2-[4-(4-fluorophenyl)-5-(2-piperidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
CID 90941734
[2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 22255090
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22254941

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol (CID 22255633) is [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol is CN1CCN(c2nccc(-c3[nH]c(C4OCC(CO)CO4)nc3-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol?
The InChIKey is KXLQRLWKERKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-29-8-10-30(11-9-29)23-25-7-6-18(26-23)20-19(16-2-4-17(24)5-3-16)27-21(28-20)22-32-13-15(12-31)14-33-22/h2-7,15,22,31H,8-14H2,1H3,(H,27,28).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol?
[2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol has a molecular weight of 454.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 22255633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).