5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine

C27H35ClN6O2S — CID 143003171

IUPAC5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3SNC3CCC3)n2)c(OC)c1
InChIInChI=1S/C22H24ClN5O2S.C5H11N/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;1-6-4-2-3-5-6/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27);2-5H2,1H3
InChIKeyNJJJKQAJIMYDLJ-UHFFFAOYSA-N
MW543.14 g/mol
LogP6.50
Rot. Bonds9

About 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine

5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine (PubChem CID 143003171) has the molecular formula C27H35ClN6O2S and a molecular weight of 543.14 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine.

Molecular Properties

Compound Name5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
PubChem CID143003171
Molecular FormulaC27H35ClN6O2S
Molecular Weight543.14 g/mol
Exact Mass542.22
IUPAC Name5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3SNC3CCC3)n2)c(OC)c1
InChIInChI=1S/C22H24ClN5O2S.C5H11N/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;1-6-4-2-3-5-6/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27);2-5H2,1H3
InChIKeyNJJJKQAJIMYDLJ-UHFFFAOYSA-N
XLogP6.50
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
CID 143003172
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
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-pentan-3-ylbenzenesulfonamide
CID 58235769
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977

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;1-methylpyrrolidine?
The IUPAC name of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine (CID 143003171) is 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine.
What is the SMILES notation for 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine?
The canonical SMILES for 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine is CN1CCCC1.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;1-methylpyrrolidine?
The InChIKey is NJJJKQAJIMYDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S.C5H11N/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;1-6-4-2-3-5-6/h3-4,8-14,28H,5-7H2,1-2H3,(H2,24,25,26,27);2-5H2,1H3.
What are the key properties of 5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine?
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine has a molecular weight of 543.14 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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;1-methylpyrrolidine is sourced from PubChem (CID 143003171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).