4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine

C27H32ClFN4 — CID 123136104

IUPAC4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
SMILESCCc1c(NCc2cccc(F)c2)cccc1-c1cc(NC2CCC(N)C(C)C2)ncc1Cl
InChIInChI=1S/C27H32ClFN4/c1-3-21-22(8-5-9-26(21)31-15-18-6-4-7-19(29)13-18)23-14-27(32-16-24(23)28)33-20-10-11-25(30)17(2)12-20/h4-9,13-14,16-17,20,25,31H,3,10-12,15,30H2,1-2H3,(H,32,33)
InChIKeyRFZCSGFTZMSPRG-UHFFFAOYSA-N
MW467.03 g/mol
LogP6.64
Rot. Bonds7

About 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine

4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine (PubChem CID 123136104) has the molecular formula C27H32ClFN4 and a molecular weight of 467.03 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
PubChem CID123136104
Molecular FormulaC27H32ClFN4
Molecular Weight467.03 g/mol
Exact Mass466.23
IUPAC Name4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
SMILESCCc1c(NCc2cccc(F)c2)cccc1-c1cc(NC2CCC(N)C(C)C2)ncc1Cl
InChIInChI=1S/C27H32ClFN4/c1-3-21-22(8-5-9-26(21)31-15-18-6-4-7-19(29)13-18)23-14-27(32-16-24(23)28)33-20-10-11-25(30)17(2)12-20/h4-9,13-14,16-17,20,25,31H,3,10-12,15,30H2,1-2H3,(H,32,33)
InChIKeyRFZCSGFTZMSPRG-UHFFFAOYSA-N
XLogP6.64
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine with MolForge

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Related Compounds

5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-N-[4-(methylaminomethyl)cyclohexyl]pyridin-2-amine
CID 123385583
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
CID 77460758
4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 67691819
4-N-[5-chloro-4-[2-fluoro-5-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 67691259
cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66936933
5-chloro-N-cyclopropyl-4-[5-[(3-fluorophenyl)methylamino]-3-pyridinyl]pyridin-2-amine
CID 67641420
6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127144
1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 123501926
4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
CID 70793954
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
CID 70794022
4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 123884019
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70793963

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine (CID 123136104) is 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine is CCc1c(NCc2cccc(F)c2)cccc1-c1cc(NC2CCC(N)C(C)C2)ncc1Cl.
What is the InChIKey of 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine?
The InChIKey is RFZCSGFTZMSPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4/c1-3-21-22(8-5-9-26(21)31-15-18-6-4-7-19(29)13-18)23-14-27(32-16-24(23)28)33-20-10-11-25(30)17(2)12-20/h4-9,13-14,16-17,20,25,31H,3,10-12,15,30H2,1-2H3,(H,32,33).
What are the key properties of 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine?
4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine has a molecular weight of 467.03 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 123136104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).