2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C21H21N5O3S — CID 25070977

IUPAC2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2ncc(C)c(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C21H21N5O3S/c1-4-11-29-18-9-7-16(8-10-18)25-21-23-13-15(3)20(26-21)24-17-6-5-14(2)19(12-17)30(22,27)28/h1,5-10,12-13H,11H2,2-3H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyGZALCLRWOJIXDZ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.24
Rot. Bonds7

About 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 25070977) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID25070977
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESC#CCOc1ccc(Nc2ncc(C)c(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C21H21N5O3S/c1-4-11-29-18-9-7-16(8-10-18)25-21-23-13-15(3)20(26-21)24-17-6-5-14(2)19(12-17)30(22,27)28/h1,5-10,12-13H,11H2,2-3H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyGZALCLRWOJIXDZ-UHFFFAOYSA-N
XLogP3.24
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
CID 89205381
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
CID 25062707
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 68873994
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871302
2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
CID 50916334
2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047726
2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047012
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 25070977) is 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is C#CCOc1ccc(Nc2ncc(C)c(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1.
What is the InChIKey of 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is GZALCLRWOJIXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-11-29-18-9-7-16(8-10-18)25-21-23-13-15(3)20(26-21)24-17-6-5-14(2)19(12-17)30(22,27)28/h1,5-10,12-13H,11H2,2-3H3,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25070977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).