5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

C25H33BrN6O2S — CID 143003186

IUPAC5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(C)CCCCOc1ccc(OC)c(Nc2ncc(Br)c(Nc3ccccc3SNC)n2)c1
InChIInChI=1S/C25H33BrN6O2S/c1-5-32(3)14-8-9-15-34-18-12-13-22(33-4)21(16-18)30-25-28-17-19(26)24(31-25)29-20-10-6-7-11-23(20)35-27-2/h6-7,10-13,16-17,27H,5,8-9,14-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKGWMNNBOOXGSRH-UHFFFAOYSA-N
MW561.55 g/mol
LogP6.07
Rot. Bonds14

About 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143003186) has the molecular formula C25H33BrN6O2S and a molecular weight of 561.55 g/mol. Its IUPAC name is 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
PubChem CID143003186
Molecular FormulaC25H33BrN6O2S
Molecular Weight561.55 g/mol
Exact Mass560.16
IUPAC Name5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(C)CCCCOc1ccc(OC)c(Nc2ncc(Br)c(Nc3ccccc3SNC)n2)c1
InChIInChI=1S/C25H33BrN6O2S/c1-5-32(3)14-8-9-15-34-18-12-13-22(33-4)21(16-18)30-25-28-17-19(26)24(31-25)29-20-10-6-7-11-23(20)35-27-2/h6-7,10-13,16-17,27H,5,8-9,14-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKGWMNNBOOXGSRH-UHFFFAOYSA-N
XLogP6.07
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926
5-bromo-4-N-(5-bromo-2-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80785165
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11498264
2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 69390513
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
CID 156831634

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (CID 143003186) is 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is CCN(C)CCCCOc1ccc(OC)c(Nc2ncc(Br)c(Nc3ccccc3SNC)n2)c1.
What is the InChIKey of 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KGWMNNBOOXGSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6O2S/c1-5-32(3)14-8-9-15-34-18-12-13-22(33-4)21(16-18)30-25-28-17-19(26)24(31-25)29-20-10-6-7-11-23(20)35-27-2/h6-7,10-13,16-17,27H,5,8-9,14-15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 561.55 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[5-[4-[ethyl(methyl)amino]butoxy]-2-methoxyphenyl]-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143003186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).