[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C28H29FN6O5 — CID 22255329

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C28H29FN6O5/c1-28(26(36)35-10-13-37-14-11-35)16-39-25(40-17-28)24-33-22(18-4-6-19(29)7-5-18)23(34-24)21-8-9-30-27(32-21)31-15-20-3-2-12-38-20/h2-9,12,25H,10-11,13-17H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyAJJPMIIGLGLCPM-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.79
Rot. Bonds7

About [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22255329) has the molecular formula C28H29FN6O5 and a molecular weight of 548.58 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22255329
Molecular FormulaC28H29FN6O5
Molecular Weight548.58 g/mol
Exact Mass548.22
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C28H29FN6O5/c1-28(26(36)35-10-13-37-14-11-35)16-39-25(40-17-28)24-33-22(18-4-6-19(29)7-5-18)23(34-24)21-8-9-30-27(32-21)31-15-20-3-2-12-38-20/h2-9,12,25H,10-11,13-17H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyAJJPMIIGLGLCPM-UHFFFAOYSA-N
XLogP3.79
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.79
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-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22255329) is [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)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-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is AJJPMIIGLGLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5/c1-28(26(36)35-10-13-37-14-11-35)16-39-25(40-17-28)24-33-22(18-4-6-19(29)7-5-18)23(34-24)21-8-9-30-27(32-21)31-15-20-3-2-12-38-20/h2-9,12,25H,10-11,13-17H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 548.58 g/mol, XLogP of 3.79, 7 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-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22255329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).