[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone

C27H44FN5O — CID 145178597

IUPAC[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
SMILESCCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(N)C2CCC(N3CCCCC3)CC2F)N1
InChIInChI=1S/C27H44FN5O/c1-3-20-16-25(27(34)33-15-9-4-6-10-19(33)2)31-26(30-20)18-24(29)22-12-11-21(17-23(22)28)32-13-7-5-8-14-32/h16,18-19,21-24,30H,3-15,17,29H2,1-2H3/b26-18+/t19-,21?,22?,23?,24?/m1/s1
InChIKeyYCVPGWDVXBAWQJ-HAGNHTNQSA-N
MW473.68 g/mol
LogP4.28
Rot. Bonds5

About [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone

[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (PubChem CID 145178597) has the molecular formula C27H44FN5O and a molecular weight of 473.68 g/mol. Its IUPAC name is [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
PubChem CID145178597
Molecular FormulaC27H44FN5O
Molecular Weight473.68 g/mol
Exact Mass473.35
IUPAC Name[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
SMILESCCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(N)C2CCC(N3CCCCC3)CC2F)N1
InChIInChI=1S/C27H44FN5O/c1-3-20-16-25(27(34)33-15-9-4-6-10-19(33)2)31-26(30-20)18-24(29)22-12-11-21(17-23(22)28)32-13-7-5-8-14-32/h16,18-19,21-24,30H,3-15,17,29H2,1-2H3/b26-18+/t19-,21?,22?,23?,24?/m1/s1
InChIKeyYCVPGWDVXBAWQJ-HAGNHTNQSA-N
XLogP4.28
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone with MolForge

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Related Compounds

[(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 145178379
4-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-6-isobutylpyrimidin-2(1H)-one
CID 56704974

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The IUPAC name of [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (CID 145178597) is [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.
What is the SMILES notation for [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The canonical SMILES for [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is CCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(N)C2CCC(N3CCCCC3)CC2F)N1.
What is the InChIKey of [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The InChIKey is YCVPGWDVXBAWQJ-HAGNHTNQSA-N. The full InChI is InChI=1S/C27H44FN5O/c1-3-20-16-25(27(34)33-15-9-4-6-10-19(33)2)31-26(30-20)18-24(29)22-12-11-21(17-23(22)28)32-13-7-5-8-14-32/h16,18-19,21-24,30H,3-15,17,29H2,1-2H3/b26-18+/t19-,21?,22?,23?,24?/m1/s1.
What are the key properties of [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
[(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone has a molecular weight of 473.68 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[2-amino-2-(2-fluoro-4-piperidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 145178597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).