2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

C22H32N6O2 — CID 169377353

IUPAC2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(C)c1OCC(=O)N1CCCC1
InChIInChI=1S/C22H32N6O2/c1-15-12-17(13-16(2)19(15)30-14-18(29)27-10-6-7-11-27)28-21(24)25-20(23)26-22(28)8-4-3-5-9-22/h12-13H,3-11,14H2,1-2H3,(H4,23,24,25,26)
InChIKeyMLNQEEDDUIUWAU-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 169377353) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID169377353
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(C)c1OCC(=O)N1CCCC1
InChIInChI=1S/C22H32N6O2/c1-15-12-17(13-16(2)19(15)30-14-18(29)27-10-6-7-11-27)28-21(24)25-20(23)26-22(28)8-4-3-5-9-22/h12-13H,3-11,14H2,1-2H3,(H4,23,24,25,26)
InChIKeyMLNQEEDDUIUWAU-UHFFFAOYSA-N
XLogP2.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
N-(2-aminoethyl)-3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119383776
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 120808930
2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
CID 169326260
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 119401934
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (CID 169377353) is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cc(N2C(N)=NC(N)=NC23CCCCC3)cc(C)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is MLNQEEDDUIUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15-12-17(13-16(2)19(15)30-14-18(29)27-10-6-7-11-27)28-21(24)25-20(23)26-22(28)8-4-3-5-9-22/h12-13H,3-11,14H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 412.54 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 169377353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).