1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C23H25ClN6O2 — CID 141445239

IUPAC1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C23H25ClN6O2/c1-16(31)29-10-12-30(13-11-29)18-8-9-20(21(14-18)32-2)27-23-25-15-19(24)22(28-23)26-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyUOFKYPYPHOTZRM-UHFFFAOYSA-N
MW452.95 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 141445239) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID141445239
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIInChI=1S/C23H25ClN6O2/c1-16(31)29-10-12-30(13-11-29)18-8-9-20(21(14-18)32-2)27-23-25-15-19(24)22(28-23)26-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyUOFKYPYPHOTZRM-UHFFFAOYSA-N
XLogP4.29
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 141445239) is 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.
What is the InChIKey of 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is UOFKYPYPHOTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-16(31)29-10-12-30(13-11-29)18-8-9-20(21(14-18)32-2)27-23-25-15-19(24)22(28-23)26-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 452.95 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141445239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).