1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone

C27H41FN4O — CID 166318851

IUPAC1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone
SMILESCCc1ncnc(N2CCC3(CCCCN(C(=O)CC4CCC5(CCCC5)CC4)C3)C2)c1F
InChIInChI=1S/C27H41FN4O/c1-2-22-24(28)25(30-20-29-22)32-16-14-27(19-32)11-5-6-15-31(18-27)23(33)17-21-7-12-26(13-8-21)9-3-4-10-26/h20-21H,2-19H2,1H3
InChIKeyKILYMXCIBKXWSF-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.53
Rot. Bonds4

About 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone

1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone (PubChem CID 166318851) has the molecular formula C27H41FN4O and a molecular weight of 456.65 g/mol. Its IUPAC name is 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone.

Molecular Properties

Compound Name1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone
PubChem CID166318851
Molecular FormulaC27H41FN4O
Molecular Weight456.65 g/mol
Exact Mass456.33
IUPAC Name1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone
SMILESCCc1ncnc(N2CCC3(CCCCN(C(=O)CC4CCC5(CCCC5)CC4)C3)C2)c1F
InChIInChI=1S/C27H41FN4O/c1-2-22-24(28)25(30-20-29-22)32-16-14-27(19-32)11-5-6-15-31(18-27)23(33)17-21-7-12-26(13-8-21)9-3-4-10-26/h20-21H,2-19H2,1H3
InChIKeyKILYMXCIBKXWSF-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone?
The IUPAC name of 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone (CID 166318851) is 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone.
What is the SMILES notation for 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone?
The canonical SMILES for 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone is CCc1ncnc(N2CCC3(CCCCN(C(=O)CC4CCC5(CCCC5)CC4)C3)C2)c1F.
What is the InChIKey of 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone?
The InChIKey is KILYMXCIBKXWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN4O/c1-2-22-24(28)25(30-20-29-22)32-16-14-27(19-32)11-5-6-15-31(18-27)23(33)17-21-7-12-26(13-8-21)9-3-4-10-26/h20-21H,2-19H2,1H3.
What are the key properties of 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone?
1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone has a molecular weight of 456.65 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-ethyl-5-fluoropyrimidin-4-yl)-2,7-diazaspiro[4.6]undecan-7-yl]-2-spiro[4.5]decan-8-ylethanone is sourced from PubChem (CID 166318851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).