3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide

C23H30ClFN6O — CID 68978342

IUPAC3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H30ClFN6O/c1-15-26-21(14-22(27-15)31-11-9-30(2)10-12-31)28-17-4-6-18(7-5-17)29-23(32)16-3-8-20(25)19(24)13-16/h3,8,13-14,17-18H,4-7,9-12H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyYMOOHIPDWLJMBZ-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.48
Rot. Bonds5

About 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide

3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 68978342) has the molecular formula C23H30ClFN6O and a molecular weight of 460.99 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
PubChem CID68978342
Molecular FormulaC23H30ClFN6O
Molecular Weight460.99 g/mol
Exact Mass460.22
IUPAC Name3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H30ClFN6O/c1-15-26-21(14-22(27-15)31-11-9-30(2)10-12-31)28-17-4-6-18(7-5-17)29-23(32)16-3-8-20(25)19(24)13-16/h3,8,13-14,17-18H,4-7,9-12H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyYMOOHIPDWLJMBZ-UHFFFAOYSA-N
XLogP3.48
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-fluoro-N-[4-[(4-methyl-2-pyridinyl)amino]cyclohexyl]benzamide;hydrochloride
CID 69245118
3-chloro-N-[4-[(4-cyano-2-pyridinyl)amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 69245072
3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 68977060
3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528340
1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871211
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
4-fluoro-N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]benzamide
CID 91809824
6-(cyclopropylamino)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109360922
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
N-(4-aminocyclohexyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119478490
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 71977383

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 68978342) is 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide is Cc1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is YMOOHIPDWLJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN6O/c1-15-26-21(14-22(27-15)31-11-9-30(2)10-12-31)28-17-4-6-18(7-5-17)29-23(32)16-3-8-20(25)19(24)13-16/h3,8,13-14,17-18H,4-7,9-12H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide?
3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 460.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 68978342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).