N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide

C22H26N6O — CID 169375303

IUPACN-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1
InChIInChI=1S/C22H26N6O/c1-15-5-7-16(8-6-15)19(29)25-17-9-11-18(12-10-17)28-21(24)26-20(23)27-22(28)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,25,29)(H4,23,24,26,27)
InChIKeyFQEMXSBOMYZGBE-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.36
Rot. Bonds3

About N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide

N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide (PubChem CID 169375303) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
PubChem CID169375303
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1
InChIInChI=1S/C22H26N6O/c1-15-5-7-16(8-6-15)19(29)25-17-9-11-18(12-10-17)28-21(24)26-20(23)27-22(28)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,25,29)(H4,23,24,26,27)
InChIKeyFQEMXSBOMYZGBE-UHFFFAOYSA-N
XLogP3.36
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169376681
N-(1,3-benzothiazol-2-yl)-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzamide
CID 169376331
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide (CID 169375303) is N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)cc1.
What is the InChIKey of N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide?
The InChIKey is FQEMXSBOMYZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-15-5-7-16(8-6-15)19(29)25-17-9-11-18(12-10-17)28-21(24)26-20(23)27-22(28)13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H,25,29)(H4,23,24,26,27).
What are the key properties of N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide?
N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide has a molecular weight of 390.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 169375303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).