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

C29H30F2N6O3 — CID 54385552

IUPAC2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
SMILESCC(C)NC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C29H30F2N6O3/c1-17(2)34-27(38)29(3)15-39-26(40-16-29)25-36-23(19-6-10-21(31)11-7-19)24(37-25)22-12-13-32-28(35-22)33-14-18-4-8-20(30)9-5-18/h4-13,17,26H,14-16H2,1-3H3,(H,34,38)(H,36,37)(H,32,33,35)
InChIKeyVCZJJUMOUVNMOK-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.00
Rot. Bonds8

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

2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide (PubChem CID 54385552) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
PubChem CID54385552
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
SMILESCC(C)NC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C29H30F2N6O3/c1-17(2)34-27(38)29(3)15-39-26(40-16-29)25-36-23(19-6-10-21(31)11-7-19)24(37-25)22-12-13-32-28(35-22)33-14-18-4-8-20(30)9-5-18/h4-13,17,26H,14-16H2,1-3H3,(H,34,38)(H,36,37)(H,32,33,35)
InChIKeyVCZJJUMOUVNMOK-UHFFFAOYSA-N
XLogP5.00
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide (CID 54385552) is 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide is CC(C)NC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(F)cc4)n3)[nH]2)OC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide?
The InChIKey is VCZJJUMOUVNMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-17(2)34-27(38)29(3)15-39-26(40-16-29)25-36-23(19-6-10-21(31)11-7-19)24(37-25)22-12-13-32-28(35-22)33-14-18-4-8-20(30)9-5-18/h4-13,17,26H,14-16H2,1-3H3,(H,34,38)(H,36,37)(H,32,33,35).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide?
2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54385552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).