[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

C43H48FN9O3 — CID 123254349

IUPAC[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCc1c(F)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2COC(=O)c2ccc(CN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C43H48FN9O3/c1-30-38(44)24-36(47-41(54)33-8-4-31(5-9-33)27-52-20-16-50(2)17-21-52)25-40(30)49-43-46-15-13-39(48-43)37-26-45-14-12-35(37)29-56-42(55)34-10-6-32(7-11-34)28-53-22-18-51(3)19-23-53/h4-15,24-26H,16-23,27-29H2,1-3H3,(H,47,54)(H,46,48,49)
InChIKeyDSVHLYLGOYQXRI-UHFFFAOYSA-N
MW757.92 g/mol
LogP5.83
Rot. Bonds12

About [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate

[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 123254349) has the molecular formula C43H48FN9O3 and a molecular weight of 757.92 g/mol. Its IUPAC name is [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID123254349
Molecular FormulaC43H48FN9O3
Molecular Weight757.92 g/mol
Exact Mass757.39
IUPAC Name[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCc1c(F)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2COC(=O)c2ccc(CN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C43H48FN9O3/c1-30-38(44)24-36(47-41(54)33-8-4-31(5-9-33)27-52-20-16-50(2)17-21-52)25-40(30)49-43-46-15-13-39(48-43)37-26-45-14-12-35(37)29-56-42(55)34-10-6-32(7-11-34)28-53-22-18-51(3)19-23-53/h4-15,24-26H,16-23,27-29H2,1-3H3,(H,47,54)(H,46,48,49)
InChIKeyDSVHLYLGOYQXRI-UHFFFAOYSA-N
XLogP5.83
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{3-[(3-{4-[(4-Methoxyphenyl)amino]-1,3,5-Triazin-2-Yl}pyridin-2-Yl)amino]-4-Methylphenyl}-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide
CID 25195368
3-fluoro-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide
CID 10029363
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25017304
4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide
CID 24743971
Methyl 3-[2-(4-fluorophenyl)-4-(pyridin-4-YL)pyrimidine-5-amido]benzoate
CID 53143698
4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoic acid
CID 68495594
N-[3-[[3-[4-(4-methoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 72199929
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 24897303
N-[4-Methyl-3-[[4-(5-phenyl-3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide
CID 24897304
US10906896, Cpd 830
CID 122650577

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 123254349) is [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate is Cc1c(F)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cnccc2COC(=O)c2ccc(CN3CCN(C)CC3)cc2)n1.
What is the InChIKey of [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is DSVHLYLGOYQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN9O3/c1-30-38(44)24-36(47-41(54)33-8-4-31(5-9-33)27-52-20-16-50(2)17-21-52)25-40(30)49-43-46-15-13-39(48-43)37-26-45-14-12-35(37)29-56-42(55)34-10-6-32(7-11-34)28-53-22-18-51(3)19-23-53/h4-15,24-26H,16-23,27-29H2,1-3H3,(H,47,54)(H,46,48,49).
What are the key properties of [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate?
[3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 757.92 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 123254349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).