5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine

C21H30Cl2FN3O — CID 123641200

IUPAC5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine
SMILESCCC(C)C(=C(Cl)C=C(F)C(C)NCC1CCOCC1)c1cc(N)ncc1Cl
InChIInChI=1S/C21H30Cl2FN3O/c1-4-13(2)21(16-9-20(25)27-12-18(16)23)17(22)10-19(24)14(3)26-11-15-5-7-28-8-6-15/h9-10,12-15,26H,4-8,11H2,1-3H3,(H2,25,27)
InChIKeyLLOZCIYMBHURQD-UHFFFAOYSA-N
MW430.40 g/mol
LogP5.57
Rot. Bonds8

About 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine

5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine (PubChem CID 123641200) has the molecular formula C21H30Cl2FN3O and a molecular weight of 430.40 g/mol. Its IUPAC name is 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine
PubChem CID123641200
Molecular FormulaC21H30Cl2FN3O
Molecular Weight430.40 g/mol
Exact Mass429.17
IUPAC Name5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine
SMILESCCC(C)C(=C(Cl)C=C(F)C(C)NCC1CCOCC1)c1cc(N)ncc1Cl
InChIInChI=1S/C21H30Cl2FN3O/c1-4-13(2)21(16-9-20(25)27-12-18(16)23)17(22)10-19(24)14(3)26-11-15-5-7-28-8-6-15/h9-10,12-15,26H,4-8,11H2,1-3H3,(H2,25,27)
InChIKeyLLOZCIYMBHURQD-UHFFFAOYSA-N
XLogP5.57
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174
4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906395
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906396
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((4-methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906612
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50907428
N2'-(trans-4-aminocyclohexyl)-3-chloro-5'-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50907862
N2'-(trans-4-aminocyclohexyl)-3,5'-dichloro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50908323
4-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 60142669
N2'-(trans-4-aminocyclohexyl)-5'-chloro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 66937043
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 68405077
4-N-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 68405352

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine (CID 123641200) is 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine is CCC(C)C(=C(Cl)C=C(F)C(C)NCC1CCOCC1)c1cc(N)ncc1Cl.
What is the InChIKey of 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine?
The InChIKey is LLOZCIYMBHURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2FN3O/c1-4-13(2)21(16-9-20(25)27-12-18(16)23)17(22)10-19(24)14(3)26-11-15-5-7-28-8-6-15/h9-10,12-15,26H,4-8,11H2,1-3H3,(H2,25,27).
What are the key properties of 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine?
5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine has a molecular weight of 430.40 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine is sourced from PubChem (CID 123641200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).