5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C26H35ClN8O2S — CID 67093872

IUPAC5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2Cl)c(C)c1
InChIInChI=1S/C26H35ClN8O2S/c1-5-29-38(36,37)30-16-20-6-8-23(18(2)14-20)32-25-22(27)17-28-26(33-25)31-21-7-9-24(19(3)15-21)35-12-10-34(4)11-13-35/h6-9,14-15,17,29-30H,5,10-13,16H2,1-4H3,(H2,28,31,32,33)
InChIKeyGFJQDWZHTRTRBU-UHFFFAOYSA-N
MW559.14 g/mol
LogP3.93
Rot. Bonds10

About 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 67093872) has the molecular formula C26H35ClN8O2S and a molecular weight of 559.14 g/mol. Its IUPAC name is 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID67093872
Molecular FormulaC26H35ClN8O2S
Molecular Weight559.14 g/mol
Exact Mass558.23
IUPAC Name5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2Cl)c(C)c1
InChIInChI=1S/C26H35ClN8O2S/c1-5-29-38(36,37)30-16-20-6-8-23(18(2)14-20)32-25-22(27)17-28-26(33-25)31-21-7-9-24(19(3)15-21)35-12-10-34(4)11-13-35/h6-9,14-15,17,29-30H,5,10-13,16H2,1-4H3,(H2,28,31,32,33)
InChIKeyGFJQDWZHTRTRBU-UHFFFAOYSA-N
XLogP3.93
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.14
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-[4-[(cyclopropylsulfamoylamino)methyl]-2-methylphenyl]-2-N-(3,5-dimethyl-4-propoxyphenyl)pyrimidine-2,4-diamine
CID 67093608
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfinamide
CID 139555788
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162732636
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide
CID 144952643
4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 130308264
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
6-(2,5-dichlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437143
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 67093872) is 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCNS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2Cl)c(C)c1.
What is the InChIKey of 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is GFJQDWZHTRTRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN8O2S/c1-5-29-38(36,37)30-16-20-6-8-23(18(2)14-20)32-25-22(27)17-28-26(33-25)31-21-7-9-24(19(3)15-21)35-12-10-34(4)11-13-35/h6-9,14-15,17,29-30H,5,10-13,16H2,1-4H3,(H2,28,31,32,33).
What are the key properties of 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 559.14 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67093872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).