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

C58H52F2N14O7S — CID 87937729

IUPAC2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.CC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccs4)n3)[nH]2)OC1
InChIInChI=1S/C29H26FN7O4.C29H26FN7O3S/c1-29(27(38)34-20-8-11-31-12-9-20)16-40-26(41-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-39-21;1-29(27(38)34-20-8-11-31-12-9-20)16-39-26(40-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-41-21/h2*2-14,26H,15-17H2,1H3,(H,36,37)(H,31,34,38)(H,32,33,35)
InChIKeyVYUWURBQFNYALB-UHFFFAOYSA-N
MW1127.21 g/mol
LogP10.40
Rot. Bonds16

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

2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide (PubChem CID 87937729) has the molecular formula C58H52F2N14O7S and a molecular weight of 1127.21 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide
PubChem CID87937729
Molecular FormulaC58H52F2N14O7S
Molecular Weight1127.21 g/mol
Exact Mass1126.38
IUPAC Name2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.CC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccs4)n3)[nH]2)OC1
InChIInChI=1S/C29H26FN7O4.C29H26FN7O3S/c1-29(27(38)34-20-8-11-31-12-9-20)16-40-26(41-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-39-21;1-29(27(38)34-20-8-11-31-12-9-20)16-39-26(40-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-41-21/h2*2-14,26H,15-17H2,1H3,(H,36,37)(H,31,34,38)(H,32,33,35)
InChIKeyVYUWURBQFNYALB-UHFFFAOYSA-N
XLogP10.40
TPSA267.02 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.21
LogP ≤ 510.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide (CID 87937729) is 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide is CC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.CC1(C(=O)Nc2ccncc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccs4)n3)[nH]2)OC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide?
The InChIKey is VYUWURBQFNYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O4.C29H26FN7O3S/c1-29(27(38)34-20-8-11-31-12-9-20)16-40-26(41-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-39-21;1-29(27(38)34-20-8-11-31-12-9-20)16-39-26(40-17-29)25-36-23(18-4-6-19(30)7-5-18)24(37-25)22-10-13-32-28(35-22)33-15-21-3-2-14-41-21/h2*2-14,26H,15-17H2,1H3,(H,36,37)(H,31,34,38)(H,32,33,35).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide?
2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide has a molecular weight of 1127.21 g/mol, XLogP of 10.40, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 87937729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).