4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C26H37FN4O2 — CID 123207168

IUPAC4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(F)cn2)CC1
InChIInChI=1S/C26H37FN4O2/c1-32-14-11-28-21-5-7-22(8-6-21)31-26-16-24(25(27)18-30-26)20-3-2-4-23(15-20)29-17-19-9-12-33-13-10-19/h2-4,15-16,18-19,21-22,28-29H,5-14,17H2,1H3,(H,30,31)
InChIKeyZNPAIGUTBCTMQN-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.69
Rot. Bonds10

About 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 123207168) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID123207168
Molecular FormulaC26H37FN4O2
Molecular Weight456.61 g/mol
Exact Mass456.29
IUPAC Name4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(F)cn2)CC1
InChIInChI=1S/C26H37FN4O2/c1-32-14-11-28-21-5-7-22(8-6-21)31-26-16-24(25(27)18-30-26)20-3-2-4-23(15-20)29-17-19-9-12-33-13-10-19/h2-4,15-16,18-19,21-22,28-29H,5-14,17H2,1H3,(H,30,31)
InChIKeyZNPAIGUTBCTMQN-UHFFFAOYSA-N
XLogP4.69
TPSA67.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692090
4-N-[4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-5-fluoro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67689972
4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692061
4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67694386
4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol
CID 67689944
4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 67636330
[4-[[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methanol
CID 67691867
4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123195589
4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691734
1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337390
1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 67693269
4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67635865

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 123207168) is 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)c3)c(F)cn2)CC1.
What is the InChIKey of 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is ZNPAIGUTBCTMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-32-14-11-28-21-5-7-22(8-6-21)31-26-16-24(25(27)18-30-26)20-3-2-4-23(15-20)29-17-19-9-12-33-13-10-19/h2-4,15-16,18-19,21-22,28-29H,5-14,17H2,1H3,(H,30,31).
What are the key properties of 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 456.61 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123207168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).