N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C19H25N7O3S — CID 122294781

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3c(C)n[nH]c3C)n2)cc1
InChIInChI=1S/C19H25N7O3S/c1-12-11-17(23-15-5-7-16(29-4)8-6-15)24-19(22-12)20-9-10-21-30(27,28)18-13(2)25-26-14(18)3/h5-8,11,21H,9-10H2,1-4H3,(H,25,26)(H2,20,22,23,24)
InChIKeyRWFKFXCRAXMVDC-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.27
Rot. Bonds9

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 122294781) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID122294781
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3c(C)n[nH]c3C)n2)cc1
InChIInChI=1S/C19H25N7O3S/c1-12-11-17(23-15-5-7-16(29-4)8-6-15)24-19(22-12)20-9-10-21-30(27,28)18-13(2)25-26-14(18)3/h5-8,11,21H,9-10H2,1-4H3,(H,25,26)(H2,20,22,23,24)
InChIKeyRWFKFXCRAXMVDC-UHFFFAOYSA-N
XLogP2.27
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide with MolForge

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075422
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122294759
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110288674
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112502925
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
N-[2-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110705723
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 122294781) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3c(C)n[nH]c3C)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is RWFKFXCRAXMVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-12-11-17(23-15-5-7-16(29-4)8-6-15)24-19(22-12)20-9-10-21-30(27,28)18-13(2)25-26-14(18)3/h5-8,11,21H,9-10H2,1-4H3,(H,25,26)(H2,20,22,23,24).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 431.52 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 122294781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).