4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine

C31H39N9 — CID 71534677

IUPAC4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESC=C(C)c1ccc(Cn2cc(/C=N/Nc3nc(N(CC)CC)nc(N4CCN(C)CC4)n3)c3ccccc32)cc1
InChIInChI=1S/C31H39N9/c1-6-38(7-2)30-33-29(34-31(35-30)39-18-16-37(5)17-19-39)36-32-20-26-22-40(28-11-9-8-10-27(26)28)21-24-12-14-25(15-13-24)23(3)4/h8-15,20,22H,3,6-7,16-19,21H2,1-2,4-5H3,(H,33,34,35,36)/b32-20+
InChIKeyMJQIHTJBLSCCJT-UZWMFBFFSA-N
MW537.72 g/mol
LogP4.95
Rot. Bonds10

About 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine

4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 71534677) has the molecular formula C31H39N9 and a molecular weight of 537.72 g/mol. Its IUPAC name is 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID71534677
Molecular FormulaC31H39N9
Molecular Weight537.72 g/mol
Exact Mass537.33
IUPAC Name4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESC=C(C)c1ccc(Cn2cc(/C=N/Nc3nc(N(CC)CC)nc(N4CCN(C)CC4)n3)c3ccccc32)cc1
InChIInChI=1S/C31H39N9/c1-6-38(7-2)30-33-29(34-31(35-30)39-18-16-37(5)17-19-39)36-32-20-26-22-40(28-11-9-8-10-27(26)28)21-24-12-14-25(15-13-24)23(3)4/h8-15,20,22H,3,6-7,16-19,21H2,1-2,4-5H3,(H,33,34,35,36)/b32-20+
InChIKeyMJQIHTJBLSCCJT-UZWMFBFFSA-N
XLogP4.95
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126213113
N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3871754
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70687009
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 71472944
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 4535477
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 71534677) is 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine is C=C(C)c1ccc(Cn2cc(/C=N/Nc3nc(N(CC)CC)nc(N4CCN(C)CC4)n3)c3ccccc32)cc1.
What is the InChIKey of 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is MJQIHTJBLSCCJT-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H39N9/c1-6-38(7-2)30-33-29(34-31(35-30)39-18-16-37(5)17-19-39)36-32-20-26-22-40(28-11-9-8-10-27(26)28)21-24-12-14-25(15-13-24)23(3)4/h8-15,20,22H,3,6-7,16-19,21H2,1-2,4-5H3,(H,33,34,35,36)/b32-20+.
What are the key properties of 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 537.72 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71534677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).