6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine

C18H15ClN7O2S- — CID 162715731

IUPAC6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
SMILESO=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3nccn3c2)ncc1Cl
InChIInChI=1S/C18H16ClN7O2S/c19-14-10-21-18(23-13-5-6-16-20-7-8-26(16)11-13)25-17(14)24-15-4-2-1-3-12(15)9-22-29(27)28/h1-8,10-11,22H,9H2,(H,27,28)(H2,21,23,24,25)/p-1
InChIKeyFCLQWMYLFNVBSA-UHFFFAOYSA-M
MW428.89 g/mol
LogP3.15
Rot. Bonds7

About 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine

6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine (PubChem CID 162715731) has the molecular formula C18H15ClN7O2S- and a molecular weight of 428.89 g/mol. Its IUPAC name is 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
PubChem CID162715731
Molecular FormulaC18H15ClN7O2S-
Molecular Weight428.89 g/mol
Exact Mass428.07
IUPAC Name6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
SMILESO=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3nccn3c2)ncc1Cl
InChIInChI=1S/C18H16ClN7O2S/c19-14-10-21-18(23-13-5-6-16-20-7-8-26(16)11-13)25-17(14)24-15-4-2-1-3-12(15)9-22-29(27)28/h1-8,10-11,22H,9H2,(H,27,28)(H2,21,23,24,25)/p-1
InChIKeyFCLQWMYLFNVBSA-UHFFFAOYSA-M
XLogP3.15
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
CID 162715769
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole
CID 162715672
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956
7-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
CID 175544714
7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 118272871
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine?
The IUPAC name of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine (CID 162715731) is 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine is O=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3nccn3c2)ncc1Cl.
What is the InChIKey of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine?
The InChIKey is FCLQWMYLFNVBSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN7O2S/c19-14-10-21-18(23-13-5-6-16-20-7-8-26(16)11-13)25-17(14)24-15-4-2-1-3-12(15)9-22-29(27)28/h1-8,10-11,22H,9H2,(H,27,28)(H2,21,23,24,25)/p-1.
What are the key properties of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine?
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine has a molecular weight of 428.89 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine is sourced from PubChem (CID 162715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).