2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide

C27H29Cl2FN6O2 — CID 138542266

IUPAC2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2Cl)CCN1C
InChIInChI=1S/C27H29Cl2FN6O2/c1-17-16-36(7-6-34(17)2)24-13-22(30)20(18-14-31-27(32-15-18)35-8-10-38-11-9-35)12-23(24)33-26(37)19-4-3-5-21(28)25(19)29/h3-5,12-15,17H,6-11,16H2,1-2H3,(H,33,37)
InChIKeyDXCOFRVCVLVXFQ-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.82
Rot. Bonds5

About 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide

2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide (PubChem CID 138542266) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
PubChem CID138542266
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2Cl)CCN1C
InChIInChI=1S/C27H29Cl2FN6O2/c1-17-16-36(7-6-34(17)2)24-13-22(30)20(18-14-31-27(32-15-18)35-8-10-38-11-9-35)12-23(24)33-26(37)19-4-3-5-21(28)25(19)29/h3-5,12-15,17H,6-11,16H2,1-2H3,(H,33,37)
InChIKeyDXCOFRVCVLVXFQ-UHFFFAOYSA-N
XLogP4.82
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
CID 161383830
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
CID 137377064
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
CID 137376878
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541784
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551493
N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138551474
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551333
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138541787
3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542054

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide (CID 138542266) is 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide is CC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(Cl)c2Cl)CCN1C.
What is the InChIKey of 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
The InChIKey is DXCOFRVCVLVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-17-16-36(7-6-34(17)2)24-13-22(30)20(18-14-31-27(32-15-18)35-8-10-38-11-9-35)12-23(24)33-26(37)19-4-3-5-21(28)25(19)29/h3-5,12-15,17H,6-11,16H2,1-2H3,(H,33,37).
What are the key properties of 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide?
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide has a molecular weight of 559.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide is sourced from PubChem (CID 138542266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).