3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide

C20H21N7O3S — CID 126962219

IUPAC3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
SMILESCC(C)ONS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C20H21N7O3S/c1-13(2)30-27-31(28,29)15-6-3-5-14(11-15)23-20-21-10-9-19(25-20)24-17-7-4-8-18-16(17)12-22-26-18/h3-13,27H,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyBWGWGTBXNPLKHA-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.46
Rot. Bonds8

About 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide

3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide (PubChem CID 126962219) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
PubChem CID126962219
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
SMILESCC(C)ONS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C20H21N7O3S/c1-13(2)30-27-31(28,29)15-6-3-5-14(11-15)23-20-21-10-9-19(25-20)24-17-7-4-8-18-16(17)12-22-26-18/h3-13,27H,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyBWGWGTBXNPLKHA-UHFFFAOYSA-N
XLogP3.46
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220
4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143348184
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
CID 126962213
acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
CID 143348206
2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126962194
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 159370538
S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine
CID 143015941
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 53475873
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229
N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58367888

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide (CID 126962219) is 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide is CC(C)ONS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide?
The InChIKey is BWGWGTBXNPLKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-13(2)30-27-31(28,29)15-6-3-5-14(11-15)23-20-21-10-9-19(25-20)24-17-7-4-8-18-16(17)12-22-26-18/h3-13,27H,1-2H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide?
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 126962219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).