1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea

C38H49Cl2N9O2 — CID 123560390

IUPAC1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea
SMILES[H]/N=C(/C/C(=N\C)NC(=O)NCC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])c3c(Cl)cc(CN4CCN(C)CC4)cc3Cl)c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C38H49Cl2N9O2/c1-38(2,3)32(41)20-34(44-4)46-37(50)45-21-25-10-12-31(28-9-7-6-8-27(25)28)51-26-11-13-33(42)49(23-26)36(43)35-29(39)18-24(19-30(35)40)22-48-16-14-47(5)15-17-48/h6-9,11,13,18-19,23,25,31,41-43H,10,12,14-17,20-22H2,1-5H3,(H2,44,45,46,50)/b41-32-,42-33+,43-36+
InChIKeyXDYMHXSOGRCYDT-AYFKEEKISA-N
MW734.78 g/mol
LogP6.68
Rot. Bonds9

About 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea

1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea (PubChem CID 123560390) has the molecular formula C38H49Cl2N9O2 and a molecular weight of 734.78 g/mol. Its IUPAC name is 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea.

Molecular Properties

Compound Name1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea
PubChem CID123560390
Molecular FormulaC38H49Cl2N9O2
Molecular Weight734.78 g/mol
Exact Mass733.34
IUPAC Name1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea
SMILES[H]/N=C(/C/C(=N\C)NC(=O)NCC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])c3c(Cl)cc(CN4CCN(C)CC4)cc3Cl)c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C38H49Cl2N9O2/c1-38(2,3)32(41)20-34(44-4)46-37(50)45-21-25-10-12-31(28-9-7-6-8-27(25)28)51-26-11-13-33(42)49(23-26)36(43)35-29(39)18-24(19-30(35)40)22-48-16-14-47(5)15-17-48/h6-9,11,13,18-19,23,25,31,41-43H,10,12,14-17,20-22H2,1-5H3,(H2,44,45,46,50)/b41-32-,42-33+,43-36+
InChIKeyXDYMHXSOGRCYDT-AYFKEEKISA-N
XLogP6.68
TPSA145.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea?
The IUPAC name of 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea (CID 123560390) is 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea.
What is the SMILES notation for 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea?
The canonical SMILES for 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea is [H]/N=C(/C/C(=N\C)NC(=O)NCC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])c3c(Cl)cc(CN4CCN(C)CC4)cc3Cl)c2)c2ccccc21)C(C)(C)C.
What is the InChIKey of 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea?
The InChIKey is XDYMHXSOGRCYDT-AYFKEEKISA-N. The full InChI is InChI=1S/C38H49Cl2N9O2/c1-38(2,3)32(41)20-34(44-4)46-37(50)45-21-25-10-12-31(28-9-7-6-8-27(25)28)51-26-11-13-33(42)49(23-26)36(43)35-29(39)18-24(19-30(35)40)22-48-16-14-47(5)15-17-48/h6-9,11,13,18-19,23,25,31,41-43H,10,12,14-17,20-22H2,1-5H3,(H2,44,45,46,50)/b41-32-,42-33+,43-36+.
What are the key properties of 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea?
1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea has a molecular weight of 734.78 g/mol, XLogP of 6.68, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[1-[2,6-dichloro-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]urea is sourced from PubChem (CID 123560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).