S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine

C17H15N7S — CID 143015941

IUPACS-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H15N7S/c18-25-15-4-2-1-3-13(15)22-16-7-8-19-17(23-16)21-12-6-5-11-10-20-24-14(11)9-12/h1-10H,18H2,(H,20,24)(H2,19,21,22,23)
InChIKeyVEBDJRJACOYLHR-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.81
Rot. Bonds5

About S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine

S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine (PubChem CID 143015941) has the molecular formula C17H15N7S and a molecular weight of 349.42 g/mol. Its IUPAC name is S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine
PubChem CID143015941
Molecular FormulaC17H15N7S
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC NameS-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H15N7S/c18-25-15-4-2-1-3-13(15)22-16-7-8-19-17(23-16)21-12-6-5-11-10-20-24-14(11)9-12/h1-10H,18H2,(H,20,24)(H2,19,21,22,23)
InChIKeyVEBDJRJACOYLHR-UHFFFAOYSA-N
XLogP3.81
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
CID 126962213
4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143348184
amino 4-aminooxy-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxylate
CID 148771208
2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126962194
acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
CID 143348206
N-(1H-indazol-6-yl)-8-(2-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 71721651
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
CID 126962219
N-(1H-indazol-6-yl)-N'-pyrimidin-2-yloxamide
CID 108520740
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine (CID 143015941) is S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine is NSc1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is VEBDJRJACOYLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7S/c18-25-15-4-2-1-3-13(15)22-16-7-8-19-17(23-16)21-12-6-5-11-10-20-24-14(11)9-12/h1-10H,18H2,(H,20,24)(H2,19,21,22,23).
What are the key properties of S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine?
S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 349.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 143015941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).