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

C28H29FN6O5 — CID 22255469

IUPAC[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC1(C(=O)N2CCC(O)C2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C28H29FN6O5/c1-28(26(37)35-11-9-19(36)14-35)15-39-25(40-16-28)24-33-22(17-4-6-18(29)7-5-17)23(34-24)21-8-10-30-27(32-21)31-13-20-3-2-12-38-20/h2-8,10,12,19,25,36H,9,11,13-16H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyRYBKJSQYRKELCQ-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.52
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]-(3-hydroxypyrrolidin-1-yl)methanone

[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 22255469) 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]-(3-hydroxypyrrolidin-1-yl)methanone.

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]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID22255469
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]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC1(C(=O)N2CCC(O)C2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C28H29FN6O5/c1-28(26(37)35-11-9-19(36)14-35)15-39-25(40-16-28)24-33-22(17-4-6-18(29)7-5-17)23(34-24)21-8-10-30-27(32-21)31-13-20-3-2-12-38-20/h2-8,10,12,19,25,36H,9,11,13-16H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyRYBKJSQYRKELCQ-UHFFFAOYSA-N
XLogP3.52
TPSA138.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone 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-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
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]-(3-hydroxypyrrolidin-1-yl)methanone (CID 22255469) is [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
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]-(3-hydroxypyrrolidin-1-yl)methanone?
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]-(3-hydroxypyrrolidin-1-yl)methanone is CC1(C(=O)N2CCC(O)C2)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]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is RYBKJSQYRKELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5/c1-28(26(37)35-11-9-19(36)14-35)15-39-25(40-16-28)24-33-22(17-4-6-18(29)7-5-17)23(34-24)21-8-10-30-27(32-21)31-13-20-3-2-12-38-20/h2-8,10,12,19,25,36H,9,11,13-16H2,1H3,(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]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 548.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 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]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 22255469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).