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

C29H35FN6O3 — CID 174554264

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

N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 174554264) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 174554264
• Molecular Formula: C29H35FN6O3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CN(c1nccc(-c2[nH]c(C3OCC(C)(C(=O)NC4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1)C1CC1
• InChI: InChI=1S/C29H35FN6O3/c1-29(27(37)32-20-6-4-3-5-7-20)16-38-26(39-17-29)25-34-23(18-8-10-19(30)11-9-18)24(35-25)22-14-15-31-28(33-22)36(2)21-12-13-21/h8-11,14-15,20-21,26H,3-7,12-13,16-17H2,1-2H3,(H,32,37)(H,34,35)
• InChIKey: YNFAOXHRGOHCQH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 174554264) is N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CN(c1nccc(-c2[nH]c(C3OCC(C)(C(=O)NC4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1)C1CC1.

What is the InChIKey of N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is YNFAOXHRGOHCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-29(27(37)32-20-6-4-3-5-7-20)16-38-26(39-17-29)25-34-23(18-8-10-19(30)11-9-18)24(35-25)22-14-15-31-28(33-22)36(2)21-12-13-21/h8-11,14-15,20-21,26H,3-7,12-13,16-17H2,1-2H3,(H,32,37)(H,34,35).

What are the key properties of N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 174554264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).