(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone

C23H26ClN5O3 — CID 169374258

IUPAC(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C23H26ClN5O3/c1-31-18-12-16(20(30)14-6-8-15(24)9-7-14)17(13-19(18)32-2)29-22(26)27-21(25)28-23(29)10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H4,25,26,27,28)
InChIKeySCKBADQOXUZKAT-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.70
Rot. Bonds5

About (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone

(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone (PubChem CID 169374258) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
PubChem CID169374258
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
SMILESCOc1cc(C(=O)c2ccc(Cl)cc2)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C23H26ClN5O3/c1-31-18-12-16(20(30)14-6-8-15(24)9-7-14)17(13-19(18)32-2)29-22(26)27-21(25)28-23(29)10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H4,25,26,27,28)
InChIKeySCKBADQOXUZKAT-UHFFFAOYSA-N
XLogP3.70
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone 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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol
CID 169376348
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
5-(2-methoxy-5-methylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374870
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
5-(5-tert-butyl-2-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378128
5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 169373913
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
CID 169378101
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone (CID 169374258) is (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone is COc1cc(C(=O)c2ccc(Cl)cc2)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC.
What is the InChIKey of (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone?
The InChIKey is SCKBADQOXUZKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-31-18-12-16(20(30)14-6-8-15(24)9-7-14)17(13-19(18)32-2)29-22(26)27-21(25)28-23(29)10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H4,25,26,27,28).
What are the key properties of (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone?
(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone has a molecular weight of 455.95 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone is sourced from PubChem (CID 169374258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).