N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

C19H24ClN7O2S — CID 90189505

IUPACN-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1cccc(-c2cc(NCCNS(=O)(=O)c3c(C)nn(C)c3Cl)nc(N)n2)c1C
InChIInChI=1S/C19H24ClN7O2S/c1-11-6-5-7-14(12(11)2)15-10-16(25-19(21)24-15)22-8-9-23-30(28,29)17-13(3)26-27(4)18(17)20/h5-7,10,23H,8-9H2,1-4H3,(H3,21,22,24,25)
InChIKeyKAGDXJKNYHAZIT-UHFFFAOYSA-N
MW449.97 g/mol
LogP2.43
Rot. Bonds7

About N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 90189505) has the molecular formula C19H24ClN7O2S and a molecular weight of 449.97 g/mol. Its IUPAC name is N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID90189505
Molecular FormulaC19H24ClN7O2S
Molecular Weight449.97 g/mol
Exact Mass449.14
IUPAC NameN-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1cccc(-c2cc(NCCNS(=O)(=O)c3c(C)nn(C)c3Cl)nc(N)n2)c1C
InChIInChI=1S/C19H24ClN7O2S/c1-11-6-5-7-14(12(11)2)15-10-16(25-19(21)24-15)22-8-9-23-30(28,29)17-13(3)26-27(4)18(17)20/h5-7,10,23H,8-9H2,1-4H3,(H3,21,22,24,25)
InChIKeyKAGDXJKNYHAZIT-UHFFFAOYSA-N
XLogP2.43
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (CID 90189505) is N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is Cc1cccc(-c2cc(NCCNS(=O)(=O)c3c(C)nn(C)c3Cl)nc(N)n2)c1C.
What is the InChIKey of N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is KAGDXJKNYHAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O2S/c1-11-6-5-7-14(12(11)2)15-10-16(25-19(21)24-15)22-8-9-23-30(28,29)17-13(3)26-27(4)18(17)20/h5-7,10,23H,8-9H2,1-4H3,(H3,21,22,24,25).
What are the key properties of N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 449.97 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 90189505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).