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

C30H38FN7O3 — CID 54527636

IUPACN-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCNCC4)n3)[nH]2)OC1
InChIInChI=1S/C30H38FN7O3/c1-30(28(39)34-21-5-3-2-4-6-21)17-40-27(41-18-30)26-37-24(19-7-9-20(31)10-8-19)25(38-26)23-13-16-33-29(36-23)35-22-11-14-32-15-12-22/h7-10,13,16,21-22,27,32H,2-6,11-12,14-15,17-18H2,1H3,(H,34,39)(H,37,38)(H,33,35,36)
InChIKeyYUFVMTIJDKUFFS-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.34
Rot. Bonds7

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

N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54527636) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)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-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54527636
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC NameN-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCNCC4)n3)[nH]2)OC1
InChIInChI=1S/C30H38FN7O3/c1-30(28(39)34-21-5-3-2-4-6-21)17-40-27(41-18-30)26-37-24(19-7-9-20(31)10-8-19)25(38-26)23-13-16-33-29(36-23)35-22-11-14-32-15-12-22/h7-10,13,16,21-22,27,32H,2-6,11-12,14-15,17-18H2,1H3,(H,34,39)(H,37,38)(H,33,35,36)
InChIKeyYUFVMTIJDKUFFS-UHFFFAOYSA-N
XLogP4.34
TPSA126.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.34
H-Bond Donors ≤ 54
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-(piperidin-4-ylamino)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-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54527636) is N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)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-(piperidin-4-ylamino)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-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NC2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCNCC4)n3)[nH]2)OC1.
What is the InChIKey of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is YUFVMTIJDKUFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-30(28(39)34-21-5-3-2-4-6-21)17-40-27(41-18-30)26-37-24(19-7-9-20(31)10-8-19)25(38-26)23-13-16-33-29(36-23)35-22-11-14-32-15-12-22/h7-10,13,16,21-22,27,32H,2-6,11-12,14-15,17-18H2,1H3,(H,34,39)(H,37,38)(H,33,35,36).
What are the key properties of N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-cyclohexyl-2-[4-(4-fluorophenyl)-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 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-(piperidin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54527636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).