(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C28H32Cl2N6O — CID 130306332

IUPAC(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\c1c(Cl)cc(CN2CCN(C)CC2)cc1Cl)n1cc(O[C@@H]2CC[C@H](N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C28H32Cl2N6O/c1-34-10-12-35(13-11-34)16-18-14-22(29)27(23(30)15-18)28(33)36-17-19(6-9-26(36)32)37-25-8-7-24(31)20-4-2-3-5-21(20)25/h2-6,9,14-15,17,24-25,32-33H,7-8,10-13,16,31H2,1H3/b32-26+,33-28+/t24-,25+/m0/s1
InChIKeyPLYALSIFGUYQEC-PJAJKMGSSA-N
MW539.51 g/mol
LogP4.81
Rot. Bonds5

About (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 130306332) has the molecular formula C28H32Cl2N6O and a molecular weight of 539.51 g/mol. Its IUPAC name is (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID130306332
Molecular FormulaC28H32Cl2N6O
Molecular Weight539.51 g/mol
Exact Mass538.20
IUPAC Name(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\c1c(Cl)cc(CN2CCN(C)CC2)cc1Cl)n1cc(O[C@@H]2CC[C@H](N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C28H32Cl2N6O/c1-34-10-12-35(13-11-34)16-18-14-22(29)27(23(30)15-18)28(33)36-17-19(6-9-26(36)32)37-25-8-7-24(31)20-4-2-3-5-21(20)25/h2-6,9,14-15,17,24-25,32-33H,7-8,10-13,16,31H2,1H3/b32-26+,33-28+/t24-,25+/m0/s1
InChIKeyPLYALSIFGUYQEC-PJAJKMGSSA-N
XLogP4.81
TPSA94.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 130306332) is (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\c1c(Cl)cc(CN2CCN(C)CC2)cc1Cl)n1cc(O[C@@H]2CC[C@H](N)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is PLYALSIFGUYQEC-PJAJKMGSSA-N. The full InChI is InChI=1S/C28H32Cl2N6O/c1-34-10-12-35(13-11-34)16-18-14-22(29)27(23(30)15-18)28(33)36-17-19(6-9-26(36)32)37-25-8-7-24(31)20-4-2-3-5-21(20)25/h2-6,9,14-15,17,24-25,32-33H,7-8,10-13,16,31H2,1H3/b32-26+,33-28+/t24-,25+/m0/s1.
What are the key properties of (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 539.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 130306332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).