ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

C26H29ClFN7O3 — CID 141300690

IUPACethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc(C)n2)CC1
InChIInChI=1S/C26H29ClFN7O3/c1-3-38-25(36)16-34-10-12-35(13-11-34)24-15-23(29-17(2)30-24)31-18-4-6-19(7-5-18)32-26(37)33-20-8-9-22(28)21(27)14-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,30,31)(H2,32,33,37)
InChIKeyLJTINLYEDMIEIR-UHFFFAOYSA-N
MW542.02 g/mol
LogP4.65
Rot. Bonds8

About ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 141300690) has the molecular formula C26H29ClFN7O3 and a molecular weight of 542.02 g/mol. Its IUPAC name is ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
PubChem CID141300690
Molecular FormulaC26H29ClFN7O3
Molecular Weight542.02 g/mol
Exact Mass541.20
IUPAC Nameethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc(C)n2)CC1
InChIInChI=1S/C26H29ClFN7O3/c1-3-38-25(36)16-34-10-12-35(13-11-34)24-15-23(29-17(2)30-24)31-18-4-6-19(7-5-18)32-26(37)33-20-8-9-22(28)21(27)14-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,30,31)(H2,32,33,37)
InChIKeyLJTINLYEDMIEIR-UHFFFAOYSA-N
XLogP4.65
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[6-(4-aminoanilino)-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300717
N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870917
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 150989100
N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287561
N-(3-chloro-4-fluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362807
ethyl 2-[4-[6-[[5-[(2-chloro-4-fluoro-6-propan-2-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 175092701
ethyl 2-[4-[6-[[5-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 175102425
1-(2-fluorophenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748155
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate (CID 141300690) is ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc(C)n2)CC1.
What is the InChIKey of ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
The InChIKey is LJTINLYEDMIEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O3/c1-3-38-25(36)16-34-10-12-35(13-11-34)24-15-23(29-17(2)30-24)31-18-4-6-19(7-5-18)32-26(37)33-20-8-9-22(28)21(27)14-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,30,31)(H2,32,33,37).
What are the key properties of ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 542.02 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 141300690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).