3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C23H26F3N7O4 — CID 155825332

IUPAC3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)c2cnccn2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7O2.C2HF3O2/c1-26-10-5-21(18(26)30)15-28(19-24-6-2-7-25-19)14-20(21)3-11-27(12-4-20)17(29)16-13-22-8-9-23-16;3-2(4,5)1(6)7/h2,6-9,13H,3-5,10-12,14-15H2,1H3;(H,6,7)
InChIKeySIFVGPLBEDIOGB-UHFFFAOYSA-N
MW521.50 g/mol
LogP1.49
Rot. Bonds2

About 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155825332) has the molecular formula C23H26F3N7O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155825332
Molecular FormulaC23H26F3N7O4
Molecular Weight521.50 g/mol
Exact Mass521.20
IUPAC Name3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)c2cnccn2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7O2.C2HF3O2/c1-26-10-5-21(18(26)30)15-28(19-24-6-2-7-25-19)14-20(21)3-11-27(12-4-20)17(29)16-13-22-8-9-23-16;3-2(4,5)1(6)7/h2,6-9,13H,3-5,10-12,14-15H2,1H3;(H,6,7)
InChIKeySIFVGPLBEDIOGB-UHFFFAOYSA-N
XLogP1.49
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

pyrazin-2-yl-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235354
8-(Imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 70733536
2-Ethyl-9-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72873354
8-(Imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one
CID 72930055
Pyrazin-2-yl-(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone
CID 78312664
7-Methyl-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56902744
[2-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone
CID 97449628
(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742708
Pyrazin-2-yl-(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745302
[2-(5-Fluoropyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone
CID 155902663
[8-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone
CID 97449482
[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155825332) is 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)c2cnccn2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SIFVGPLBEDIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2.C2HF3O2/c1-26-10-5-21(18(26)30)15-28(19-24-6-2-7-25-19)14-20(21)3-11-27(12-4-20)17(29)16-13-22-8-9-23-16;3-2(4,5)1(6)7/h2,6-9,13H,3-5,10-12,14-15H2,1H3;(H,6,7).
What are the key properties of 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 521.50 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).