3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride

C21H28Cl2FN5O — CID 68977060

IUPAC3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c(C)c(N(C)C)n1.Cl
InChIInChI=1S/C21H27ClFN5O.ClH/c1-12-19(24-13(2)25-20(12)28(3)4)26-15-6-8-16(9-7-15)27-21(29)14-5-10-18(23)17(22)11-14;/h5,10-11,15-16H,6-9H2,1-4H3,(H,27,29)(H,24,25,26);1H
InChIKeyKPDCPZTXTOLOOZ-UHFFFAOYSA-N
MW456.39 g/mol
LogP4.53
Rot. Bonds5

About 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride

3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride (PubChem CID 68977060) has the molecular formula C21H28Cl2FN5O and a molecular weight of 456.39 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
PubChem CID68977060
Molecular FormulaC21H28Cl2FN5O
Molecular Weight456.39 g/mol
Exact Mass455.17
IUPAC Name3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c(C)c(N(C)C)n1.Cl
InChIInChI=1S/C21H27ClFN5O.ClH/c1-12-19(24-13(2)25-20(12)28(3)4)26-15-6-8-16(9-7-15)27-21(29)14-5-10-18(23)17(22)11-14;/h5,10-11,15-16H,6-9H2,1-4H3,(H,27,29)(H,24,25,26);1H
InChIKeyKPDCPZTXTOLOOZ-UHFFFAOYSA-N
XLogP4.53
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride with MolForge

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Related Compounds

3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
CID 69245118
3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 68978342
3-chloro-N-[4-[(4-cyano-2-pyridinyl)amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 69245072
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-4-fluoro-3-methylbenzamide
CID 23027256
3-chloro-4-fluoro-N-[4-[[5-methyl-4-[methyl(2-phenylethyl)amino]-2-pyridinyl]amino]cyclohexyl]benzamide;hydrochloride
CID 69241461
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027827
3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-fluorobenzamide
CID 81422797
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 23027828

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride (CID 68977060) is 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride is Cc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)c(C)c(N(C)C)n1.Cl.
What is the InChIKey of 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is KPDCPZTXTOLOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O.ClH/c1-12-19(24-13(2)25-20(12)28(3)4)26-15-6-8-16(9-7-15)27-21(29)14-5-10-18(23)17(22)11-14;/h5,10-11,15-16H,6-9H2,1-4H3,(H,27,29)(H,24,25,26);1H.
What are the key properties of 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride?
3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 456.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 68977060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).