5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile

C22H25FN6O — CID 130200961

IUPAC5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
SMILESCN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C22H25FN6O/c1-27(2)22(16-5-4-6-17(23)11-16)9-7-21(8-10-22)15-29(20(30)28(21)3)18-13-25-19(12-24)26-14-18/h4-6,11,13-14H,7-10,15H2,1-3H3
InChIKeyLSEFCHUYSZSVGL-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.13
Rot. Bonds3

About 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile

5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (PubChem CID 130200961) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
PubChem CID130200961
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
SMILESCN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2
InChIInChI=1S/C22H25FN6O/c1-27(2)22(16-5-4-6-17(23)11-16)9-7-21(8-10-22)15-29(20(30)28(21)3)18-13-25-19(12-24)26-14-18/h4-6,11,13-14H,7-10,15H2,1-3H3
InChIKeyLSEFCHUYSZSVGL-UHFFFAOYSA-N
XLogP3.13
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Emapunil
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N-benzyl-N-ethyl-2-(7-(2-fluoroethyl)-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
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N-benzyl-N-(2-fluoroethyl)-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
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4-(2-cyanopyrimidin-5-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
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5-[4-[2-(4-Propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile
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4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
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US10807988, Example SC_3401
CID 130201129
US10807988, Example SC_3022
CID 130201136
US10807988, Example SC_3038
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N-Benzyl-N-ethyl-2-[7,8-dihydro-7-(2-[18F]fluoroethyl)-8-oxo-2-phenyl-9H-purin-9-yl]acetamide
CID 25256783

Frequently Asked Questions

What is the IUPAC name of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (CID 130200961) is 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is CN1C(=O)N(c2cnc(C#N)nc2)CC12CCC(c1cccc(F)c1)(N(C)C)CC2.
What is the InChIKey of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The InChIKey is LSEFCHUYSZSVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-27(2)22(16-5-4-6-17(23)11-16)9-7-21(8-10-22)15-29(20(30)28(21)3)18-13-25-19(12-24)26-14-18/h4-6,11,13-14H,7-10,15H2,1-3H3.
What are the key properties of 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(dimethylamino)-8-(3-fluorophenyl)-1-methyl-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 130200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).