N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C32H35FN6O4 — CID 54287452

IUPACN-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NC5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C32H35FN6O4/c1-32(30(40)35-22-7-4-3-5-8-22)18-42-29(43-19-32)28-38-26(20-11-13-21(33)14-12-20)27(39-28)25-15-16-34-31(37-25)36-23-9-6-10-24(17-23)41-2/h6,9-17,22,29H,3-5,7-8,18-19H2,1-2H3,(H,35,40)(H,38,39)(H,34,36,37)
InChIKeyRVDDLLCKQNSXCR-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.93
Rot. Bonds8

About N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54287452) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54287452
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC NameN-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NC5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C32H35FN6O4/c1-32(30(40)35-22-7-4-3-5-8-22)18-42-29(43-19-32)28-38-26(20-11-13-21(33)14-12-20)27(39-28)25-15-16-34-31(37-25)36-23-9-6-10-24(17-23)41-2/h6,9-17,22,29H,3-5,7-8,18-19H2,1-2H3,(H,35,40)(H,38,39)(H,34,36,37)
InChIKeyRVDDLLCKQNSXCR-UHFFFAOYSA-N
XLogP5.93
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54287452) is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COc1cccc(Nc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NC5CCCCC5)CO4)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is RVDDLLCKQNSXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-32(30(40)35-22-7-4-3-5-8-22)18-42-29(43-19-32)28-38-26(20-11-13-21(33)14-12-20)27(39-28)25-15-16-34-31(37-25)36-23-9-6-10-24(17-23)41-2/h6,9-17,22,29H,3-5,7-8,18-19H2,1-2H3,(H,35,40)(H,38,39)(H,34,36,37).
What are the key properties of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54287452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).