1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone

C26H31FN6O2 — CID 24803429

IUPAC1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESCc1ncc(-c2nc(NC3CCN(C(=O)Cc4ccccc4)CC3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C26H31FN6O2/c1-18-28-17-23(33(18)21-9-13-35-14-10-21)25-22(27)16-29-26(31-25)30-20-7-11-32(12-8-20)24(34)15-19-5-3-2-4-6-19/h2-6,16-17,20-21H,7-15H2,1H3,(H,29,30,31)
InChIKeyAGPQIAYITNTXBZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone

1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone (PubChem CID 24803429) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
PubChem CID24803429
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESCc1ncc(-c2nc(NC3CCN(C(=O)Cc4ccccc4)CC3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C26H31FN6O2/c1-18-28-17-23(33(18)21-9-13-35-14-10-21)25-22(27)16-29-26(31-25)30-20-7-11-32(12-8-20)24(34)15-19-5-3-2-4-6-19/h2-6,16-17,20-21H,7-15H2,1H3,(H,29,30,31)
InChIKeyAGPQIAYITNTXBZ-UHFFFAOYSA-N
XLogP3.78
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone (CID 24803429) is 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone is Cc1ncc(-c2nc(NC3CCN(C(=O)Cc4ccccc4)CC3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The InChIKey is AGPQIAYITNTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-18-28-17-23(33(18)21-9-13-35-14-10-21)25-22(27)16-29-26(31-25)30-20-7-11-32(12-8-20)24(34)15-19-5-3-2-4-6-19/h2-6,16-17,20-21H,7-15H2,1H3,(H,29,30,31).
What are the key properties of 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone has a molecular weight of 478.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 24803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).