[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone

C21H22FN5O — CID 169374115

IUPAC[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc(F)cc2C(=O)c2ccccc2)C(N)=N1
InChIInChI=1S/C21H22FN5O/c22-15-9-10-17(16(13-15)18(28)14-7-3-1-4-8-14)27-20(24)25-19(23)26-21(27)11-5-2-6-12-21/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,23,24,25,26)
InChIKeyJGNBXEPYSSFREY-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.17
Rot. Bonds3

About [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone

[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone (PubChem CID 169374115) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
PubChem CID169374115
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc(F)cc2C(=O)c2ccccc2)C(N)=N1
InChIInChI=1S/C21H22FN5O/c22-15-9-10-17(16(13-15)18(28)14-7-3-1-4-8-14)27-20(24)25-19(23)26-21(27)11-5-2-6-12-21/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,23,24,25,26)
InChIKeyJGNBXEPYSSFREY-UHFFFAOYSA-N
XLogP3.17
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-nitrophenyl]-phenylmethanone
CID 169377993
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
CID 169374258
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone?
The IUPAC name of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone (CID 169374115) is [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone?
The canonical SMILES for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone is NC1=NC2(CCCCC2)N(c2ccc(F)cc2C(=O)c2ccccc2)C(N)=N1.
What is the InChIKey of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone?
The InChIKey is JGNBXEPYSSFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-15-9-10-17(16(13-15)18(28)14-7-3-1-4-8-14)27-20(24)25-19(23)26-21(27)11-5-2-6-12-21/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,23,24,25,26).
What are the key properties of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone?
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone has a molecular weight of 379.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone is sourced from PubChem (CID 169374115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).