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

C23H24FN7 — CID 25007119

IUPAC2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1
InChIInChI=1S/C23H24FN7/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/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29)
InChIKeyXIRBCBGZVWSHJO-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.92
Rot. Bonds6

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

2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile (PubChem CID 25007119) has the molecular formula C23H24FN7 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
PubChem CID25007119
Molecular FormulaC23H24FN7
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC Name2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1
InChIInChI=1S/C23H24FN7/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/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29)
InChIKeyXIRBCBGZVWSHJO-UHFFFAOYSA-N
XLogP3.92
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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;hydroperoxy hydroperoxysulfinyl sulfite
CID 158760435
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
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
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
6-(3-fluoro-4-pyrrolidin-1-ylanilino)pyridine-2-carbonitrile
CID 133392194
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496

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?
The IUPAC name of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile (CID 25007119) is 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile is CN1CCN(c2ccc(Nc3nccc(Nc4cccc(CC#N)c4)n3)cc2F)CC1.
What is the InChIKey of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is XIRBCBGZVWSHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7/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/h2-6,8,10,15-16H,7,11-14H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile?
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 25007119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).