5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine

C22H24ClN5O2S — CID 143003172

IUPAC5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3SNC3CCC3)n2)c(OC)c1
InChIInChI=1S/C22H24ClN5O2S/c1-29-15-10-11-17(19(12-15)30-2)26-22-24-13-16(23)21(27-22)25-18-8-3-4-9-20(18)31-28-14-6-5-7-14/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27)
InChIKeyIGGFBPRDKILYMA-UHFFFAOYSA-N
MW457.99 g/mol
LogP5.78
Rot. Bonds9

About 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 143003172) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID143003172
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3SNC3CCC3)n2)c(OC)c1
InChIInChI=1S/C22H24ClN5O2S/c1-29-15-10-11-17(19(12-15)30-2)26-22-24-13-16(23)21(27-22)25-18-8-3-4-9-20(18)31-28-14-6-5-7-14/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27)
InChIKeyIGGFBPRDKILYMA-UHFFFAOYSA-N
XLogP5.78
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
CID 143003171
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 149422978
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 68911622
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine (CID 143003172) is 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3SNC3CCC3)n2)c(OC)c1.
What is the InChIKey of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is IGGFBPRDKILYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-29-15-10-11-17(19(12-15)30-2)26-22-24-13-16(23)21(27-22)25-18-8-3-4-9-20(18)31-28-14-6-5-7-14/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine?
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 457.99 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).