3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid

C27H31FN6O5 — CID 22255427

IUPAC3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1
InChIInChI=1S/C27H31FN6O5/c1-27(25(37)34-13-3-2-4-14-34)15-38-24(39-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)19-9-11-29-26(31-19)30-12-10-20(35)36/h5-9,11,24H,2-4,10,12-16H2,1H3,(H,32,33)(H,35,36)(H,29,30,31)
InChIKeyLPJAEAAOFSUYMB-UHFFFAOYSA-N
MW538.58 g/mol
LogP3.62
Rot. Bonds8

About 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 22255427) has the molecular formula C27H31FN6O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID22255427
Molecular FormulaC27H31FN6O5
Molecular Weight538.58 g/mol
Exact Mass538.23
IUPAC Name3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1
InChIInChI=1S/C27H31FN6O5/c1-27(25(37)34-13-3-2-4-14-34)15-38-24(39-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)19-9-11-29-26(31-19)30-12-10-20(35)36/h5-9,11,24H,2-4,10,12-16H2,1H3,(H,32,33)(H,35,36)(H,29,30,31)
InChIKeyLPJAEAAOFSUYMB-UHFFFAOYSA-N
XLogP3.62
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid (CID 22255427) is 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid is CC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is LPJAEAAOFSUYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5/c1-27(25(37)34-13-3-2-4-14-34)15-38-24(39-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)19-9-11-29-26(31-19)30-12-10-20(35)36/h5-9,11,24H,2-4,10,12-16H2,1H3,(H,32,33)(H,35,36)(H,29,30,31).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 538.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 22255427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).