4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C20H22ClFN6O — CID 118179523

IUPAC4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESN#Cc1cnc(NCCc2ccc(F)c(Cl)c2)nc1NC1CCC(C(N)=O)CC1
InChIInChI=1S/C20H22ClFN6O/c21-16-9-12(1-6-17(16)22)7-8-25-20-26-11-14(10-23)19(28-20)27-15-4-2-13(3-5-15)18(24)29/h1,6,9,11,13,15H,2-5,7-8H2,(H2,24,29)(H2,25,26,27,28)
InChIKeyQFTYBCSFNVKYHR-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.25
Rot. Bonds7

About 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide

4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 118179523) has the molecular formula C20H22ClFN6O and a molecular weight of 416.89 g/mol. Its IUPAC name is 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID118179523
Molecular FormulaC20H22ClFN6O
Molecular Weight416.89 g/mol
Exact Mass416.15
IUPAC Name4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESN#Cc1cnc(NCCc2ccc(F)c(Cl)c2)nc1NC1CCC(C(N)=O)CC1
InChIInChI=1S/C20H22ClFN6O/c21-16-9-12(1-6-17(16)22)7-8-25-20-26-11-14(10-23)19(28-20)27-15-4-2-13(3-5-15)18(24)29/h1,6,9,11,13,15H,2-5,7-8H2,(H2,24,29)(H2,25,26,27,28)
InChIKeyQFTYBCSFNVKYHR-UHFFFAOYSA-N
XLogP3.25
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 160611696
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[5-cyano-2-[2-(5-ethyl-2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 118438656
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182882
4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
CID 162327600
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 131992254
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 118179496
2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182889
4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
CID 123538773
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 143949283
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179508

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 118179523) is 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide is N#Cc1cnc(NCCc2ccc(F)c(Cl)c2)nc1NC1CCC(C(N)=O)CC1.
What is the InChIKey of 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is QFTYBCSFNVKYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O/c21-16-9-12(1-6-17(16)22)7-8-25-20-26-11-14(10-23)19(28-20)27-15-4-2-13(3-5-15)18(24)29/h1,6,9,11,13,15H,2-5,7-8H2,(H2,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-chloro-4-fluorophenyl)ethylamino]-5-cyanopyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 118179523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).