6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole

C21H19ClN7O2S- — CID 162715769

IUPAC6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
SMILESO=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3c(C4CC4)[nH]nc3c2)ncc1Cl
InChIInChI=1S/C21H20ClN7O2S/c22-16-11-23-21(25-14-7-8-15-18(9-14)28-29-19(15)12-5-6-12)27-20(16)26-17-4-2-1-3-13(17)10-24-32(30)31/h1-4,7-9,11-12,24H,5-6,10H2,(H,28,29)(H,30,31)(H2,23,25,26,27)/p-1
InChIKeyMWYMUUDQMURBSV-UHFFFAOYSA-M
MW468.95 g/mol
LogP4.25
Rot. Bonds8

About 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole

6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole (PubChem CID 162715769) has the molecular formula C21H19ClN7O2S- and a molecular weight of 468.95 g/mol. Its IUPAC name is 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole.

Molecular Properties

Compound Name6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
PubChem CID162715769
Molecular FormulaC21H19ClN7O2S-
Molecular Weight468.95 g/mol
Exact Mass468.10
IUPAC Name6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
SMILESO=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3c(C4CC4)[nH]nc3c2)ncc1Cl
InChIInChI=1S/C21H20ClN7O2S/c22-16-11-23-21(25-14-7-8-15-18(9-14)28-29-19(15)12-5-6-12)27-20(16)26-17-4-2-1-3-13(17)10-24-32(30)31/h1-4,7-9,11-12,24H,5-6,10H2,(H,28,29)(H,30,31)(H2,23,25,26,27)/p-1
InChIKeyMWYMUUDQMURBSV-UHFFFAOYSA-M
XLogP4.25
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-chloro-2-[[3-(oxan-4-yl)-2H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544697
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
CID 162715731
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
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
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
7-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172032
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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole?
The IUPAC name of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole (CID 162715769) is 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole.
What is the SMILES notation for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole?
The canonical SMILES for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole is O=S([O-])NCc1ccccc1Nc1nc(Nc2ccc3c(C4CC4)[nH]nc3c2)ncc1Cl.
What is the InChIKey of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole?
The InChIKey is MWYMUUDQMURBSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN7O2S/c22-16-11-23-21(25-14-7-8-15-18(9-14)28-29-19(15)12-5-6-12)27-20(16)26-17-4-2-1-3-13(17)10-24-32(30)31/h1-4,7-9,11-12,24H,5-6,10H2,(H,28,29)(H,30,31)(H2,23,25,26,27)/p-1.
What are the key properties of 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole?
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole has a molecular weight of 468.95 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole is sourced from PubChem (CID 162715769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).