4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid

C26H26FN7O3 — CID 86290402

IUPAC4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESN#CCc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C(=O)CCC(=O)O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C26H26FN7O3/c27-21-17-20(4-5-22(21)33-12-14-34(15-13-33)24(35)6-7-25(36)37)31-26-29-11-9-23(32-26)30-19-3-1-2-18(16-19)8-10-28/h1-5,9,11,16-17H,6-8,12-15H2,(H,36,37)(H2,29,30,31,32)
InChIKeyYNGSPDVQYZFEKX-UHFFFAOYSA-N
MW503.54 g/mol
LogP3.68
Rot. Bonds9

About 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 86290402) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID86290402
Molecular FormulaC26H26FN7O3
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Name4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESN#CCc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C(=O)CCC(=O)O)CC4)c(F)c3)n2)c1
InChIInChI=1S/C26H26FN7O3/c27-21-17-20(4-5-22(21)33-12-14-34(15-13-33)24(35)6-7-25(36)37)31-26-29-11-9-23(32-26)30-19-3-1-2-18(16-19)8-10-28/h1-5,9,11,16-17H,6-8,12-15H2,(H,36,37)(H2,29,30,31,32)
InChIKeyYNGSPDVQYZFEKX-UHFFFAOYSA-N
XLogP3.68
TPSA134.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
CID 25007119
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile;hydroperoxy hydroperoxysulfinyl sulfite
CID 158760435
2-[3-[(2-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 143930397
N-[1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indol-3-yl]formamide
CID 139394039
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
6-(3-fluoro-4-pyrrolidin-1-ylanilino)pyridine-2-carbonitrile
CID 133392194
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
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
N-(3-ethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 131942245
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid (CID 86290402) is 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid is N#CCc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C(=O)CCC(=O)O)CC4)c(F)c3)n2)c1.
What is the InChIKey of 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is YNGSPDVQYZFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-21-17-20(4-5-22(21)33-12-14-34(15-13-33)24(35)6-7-25(36)37)31-26-29-11-9-23(32-26)30-19-3-1-2-18(16-19)8-10-28/h1-5,9,11,16-17H,6-8,12-15H2,(H,36,37)(H2,29,30,31,32).
What are the key properties of 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 503.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-[3-(cyanomethyl)anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 86290402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).