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

C26H32FN7O4 — CID 57120160

IUPAC2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCCCN(c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1)N1CCOCC1
InChIInChI=1S/C26H32FN7O4/c1-3-10-34(33-11-13-36-14-12-33)25-29-9-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-37-15-26(2,16-38-23)24(28)35/h4-9,23H,3,10-16H2,1-2H3,(H2,28,35)(H,31,32)
InChIKeyXCNQBFOCJOJVOE-UHFFFAOYSA-N
MW525.59 g/mol
LogP2.67
Rot. Bonds8

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

2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 57120160) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID57120160
Molecular FormulaC26H32FN7O4
Molecular Weight525.59 g/mol
Exact Mass525.25
IUPAC Name2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCCCN(c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1)N1CCOCC1
InChIInChI=1S/C26H32FN7O4/c1-3-10-34(33-11-13-36-14-12-33)25-29-9-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-37-15-26(2,16-38-23)24(28)35/h4-9,23H,3,10-16H2,1-2H3,(H2,28,35)(H,31,32)
InChIKeyXCNQBFOCJOJVOE-UHFFFAOYSA-N
XLogP2.67
TPSA131.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 57120160) is 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CCCN(c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1)N1CCOCC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is XCNQBFOCJOJVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-3-10-34(33-11-13-36-14-12-33)25-29-9-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-37-15-26(2,16-38-23)24(28)35/h4-9,23H,3,10-16H2,1-2H3,(H2,28,35)(H,31,32).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 57120160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).