5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide

C25H27FN8O2 — CID 25073183

IUPAC5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
SMILESCNC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H27FN8O2/c1-28-24(35)20-15-18(5-8-22(20)34-12-10-33(2)11-13-34)31-25-29-16-21(26)23(32-25)30-17-3-6-19(7-4-17)36-14-9-27/h3-8,15-16H,10-14H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyZKKICTNOBAJHMN-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.12
Rot. Bonds8

About 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide

5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25073183) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
PubChem CID25073183
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
SMILESCNC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H27FN8O2/c1-28-24(35)20-15-18(5-8-22(20)34-12-10-33(2)11-13-34)31-25-29-16-21(26)23(32-25)30-17-3-6-19(7-4-17)36-14-9-27/h3-8,15-16H,10-14H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyZKKICTNOBAJHMN-UHFFFAOYSA-N
XLogP3.12
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 15605404
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
CID 123730901
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
CID 118507386
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 15951658
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
CID 89205381

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide (CID 25073183) is 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide is CNC(=O)c1cc(Nc2ncc(F)c(Nc3ccc(OCC#N)cc3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is ZKKICTNOBAJHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-28-24(35)20-15-18(5-8-22(20)34-12-10-33(2)11-13-34)31-25-29-16-21(26)23(32-25)30-17-3-6-19(7-4-17)36-14-9-27/h3-8,15-16H,10-14H2,1-2H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide?
5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 490.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25073183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).