2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite

C23H26FN7O8S2 — CID 158760435

IUPAC2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1.O=S(OO)OS(=O)OOO
InChIInChI=1S/C23H24FN7.H2O8S2/c1-30-11-13-31(14-12-30)21-6-5-19(16-20(21)24)28-23-26-10-8-22(29-23)27-18-4-2-3-17(15-18)7-9-25;1-5-7-10(4)8-9(3)6-2/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29);1-2H
InChIKeyIOPCJVRPOLJPFZ-UHFFFAOYSA-N
MW611.63 g/mol
LogP2.99
Rot. Bonds11

About 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite

2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite (PubChem CID 158760435) has the molecular formula C23H26FN7O8S2 and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite.

Molecular Properties

Compound Name2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite
PubChem CID158760435
Molecular FormulaC23H26FN7O8S2
Molecular Weight611.63 g/mol
Exact Mass611.13
IUPAC Name2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1.O=S(OO)OS(=O)OOO
InChIInChI=1S/C23H24FN7.H2O8S2/c1-30-11-13-31(14-12-30)21-6-5-19(16-20(21)24)28-23-26-10-8-22(29-23)27-18-4-2-3-17(15-18)7-9-25;1-5-7-10(4)8-9(3)6-2/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29);1-2H
InChIKeyIOPCJVRPOLJPFZ-UHFFFAOYSA-N
XLogP2.99
TPSA191.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 25007119
4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid
CID 86290402
2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 143930397
2-[3-[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenyl]acetonitrile
CID 123303479
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide
CID 144952643
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035996
5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25073183

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite?
The IUPAC name of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite (CID 158760435) is 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite.
What is the SMILES notation for 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite?
The canonical SMILES for 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite is CN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1.O=S(OO)OS(=O)OOO.
What is the InChIKey of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite?
The InChIKey is IOPCJVRPOLJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7.H2O8S2/c1-30-11-13-31(14-12-30)21-6-5-19(16-20(21)24)28-23-26-10-8-22(29-23)27-18-4-2-3-17(15-18)7-9-25;1-5-7-10(4)8-9(3)6-2/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29);1-2H.
What are the key properties of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite?
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite has a molecular weight of 611.63 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite is sourced from PubChem (CID 158760435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).