N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide

About N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (PubChem CID 54549812) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name	N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
PubChem CID	54549812
Molecular Formula	C29H34FN7O4
Molecular Weight	563.63 g/mol
Exact Mass	563.27
IUPAC Name	N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
SMILES	CN(C)CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChI	InChI=1S/C29H34FN7O4/c1-37(2)13-4-11-31-28(38)20-17-40-25(41-18-20)15-24-35-26(19-6-8-21(30)9-7-19)27(36-24)23-10-12-32-29(34-23)33-16-22-5-3-14-39-22/h3,5-10,12,14,20,25H,4,11,13,15-18H2,1-2H3,(H,31,38)(H,35,36)(H,32,33,34)
InChIKey	ZJCWCVRMVUHIRI-UHFFFAOYSA-N
XLogP	3.48
TPSA	130.43 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (CID 54549812) is N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is CN(C)CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The InChIKey is ZJCWCVRMVUHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-37(2)13-4-11-31-28(38)20-17-40-25(41-18-20)15-24-35-26(19-6-8-21(30)9-7-19)27(36-24)23-10-12-32-29(34-23)33-16-22-5-3-14-39-22/h3,5-10,12,14,20,25H,4,11,13,15-18H2,1-2H3,(H,31,38)(H,35,36)(H,32,33,34).

What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54549812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).