6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine

C40H61N15S3 — CID 137231358

IUPAC6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
SMILESC/N=C1/NC(N(C)CCc2ccc(C)s2)=NC(CN(CCc2ccc(C)s2)C2=NC(CCN(CCc3ccc(C)s3)C3=NC(C)N=C(N(C)C)N3)N=C(N(C)C)N2)N1
InChIInChI=1S/C40H61N15S3/c1-26-11-14-30(56-26)17-21-53(10)38-47-34(44-35(41-5)48-38)25-55(23-19-32-16-13-28(3)58-32)40-46-33(45-37(50-40)52(8)9)20-24-54(22-18-31-15-12-27(2)57-31)39-43-29(4)42-36(49-39)51(6)7/h11-16,29,33-34H,17-25H2,1-10H3,(H,42,43,49)(H,45,46,50)(H2,41,44,47,48)
InChIKeyWWJNHUFBIPMBBJ-UHFFFAOYSA-N
MW848.23 g/mol
LogP4.04
Rot. Bonds14

About 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine

6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine (PubChem CID 137231358) has the molecular formula C40H61N15S3 and a molecular weight of 848.23 g/mol. Its IUPAC name is 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
PubChem CID137231358
Molecular FormulaC40H61N15S3
Molecular Weight848.23 g/mol
Exact Mass847.44
IUPAC Name6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
SMILESC/N=C1/NC(N(C)CCc2ccc(C)s2)=NC(CN(CCc2ccc(C)s2)C2=NC(CCN(CCc3ccc(C)s3)C3=NC(C)N=C(N(C)C)N3)N=C(N(C)C)N2)N1
InChIInChI=1S/C40H61N15S3/c1-26-11-14-30(56-26)17-21-53(10)38-47-34(44-35(41-5)48-38)25-55(23-19-32-16-13-28(3)58-32)40-46-33(45-37(50-40)52(8)9)20-24-54(22-18-31-15-12-27(2)57-31)39-43-29(4)42-36(49-39)51(6)7/h11-16,29,33-34H,17-25H2,1-10H3,(H,42,43,49)(H,45,46,50)(H2,41,44,47,48)
InChIKeyWWJNHUFBIPMBBJ-UHFFFAOYSA-N
XLogP4.04
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.23
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine with MolForge

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Related Compounds

6-N-[2-[4-(dimethylamino)-6-[2-(5-methylthiophen-2-yl)ethylimino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 137229039
2-N,2-N,6-N,4-tetramethyl-6-N-[2-(2-methylthiophen-3-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 130258012
N-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
CID 130734905
2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
CID 130243884
2-methyl-6-methylimino-N-(5-methylthiophen-2-yl)-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 136590964
2-methyl-6-[[2-[2-[methyl-[2-methyl-6-[(4-methylfuran-3-yl)methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-yl]amino]ethyl]thiophen-3-yl]methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 146588699
6-N-[2-(4-amino-6-butylimino-2,5-dihydro-1H-1,3,5-triazin-2-yl)ethyl]-6-N,4-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 137123598
1,2-dimethyl-1-[(5-methylthiophen-2-yl)methyl]guanidine
CID 164660676
N,N,2-trimethyl-6-(thiophen-2-ylmethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 136590974
7-ethyl-2-imino-3-methyl-6-[2-(5-methylthiophen-2-yl)ethylimino]-3,4,5,7-tetrahydroazocin-8-amine
CID 123991908
2-(5-methylthiophen-2-yl)ethanethiol
CID 55274892
6,7-dimethyl-2-(2-thiophen-2-ylethylimino)-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;4-N-[2-(furan-2-yl)ethyl]-4-N,6-dimethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-2-yl)ethylimino]-6,7-dimethyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;2-[2-(furan-2-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;4-N-[2-(furan-2-yl)ethyl]-2-N,2-N,4-N,6,7-pentamethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N-[2-(furan-2-yl)ethyl]-2-N,2-N,4-N,6-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N-[2-(furan-2-yl)ethyl]-4-N,6,7-trimethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-N,2-N,4-N,6,7-pentamethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-N,2-N,4-N,6-tetramethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N,6,7-trimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
CID 165066674

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine?
The IUPAC name of 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine (CID 137231358) is 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine?
The canonical SMILES for 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine is C/N=C1/NC(N(C)CCc2ccc(C)s2)=NC(CN(CCc2ccc(C)s2)C2=NC(CCN(CCc3ccc(C)s3)C3=NC(C)N=C(N(C)C)N3)N=C(N(C)C)N2)N1.
What is the InChIKey of 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine?
The InChIKey is WWJNHUFBIPMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N15S3/c1-26-11-14-30(56-26)17-21-53(10)38-47-34(44-35(41-5)48-38)25-55(23-19-32-16-13-28(3)58-32)40-46-33(45-37(50-40)52(8)9)20-24-54(22-18-31-15-12-27(2)57-31)39-43-29(4)42-36(49-39)51(6)7/h11-16,29,33-34H,17-25H2,1-10H3,(H,42,43,49)(H,45,46,50)(H2,41,44,47,48).
What are the key properties of 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine?
6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine has a molecular weight of 848.23 g/mol, XLogP of 4.04, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-(dimethylamino)-6-[[6-methylimino-4-[methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-2,5-dihydro-1H-1,3,5-triazin-2-yl]methyl-[2-(5-methylthiophen-2-yl)ethyl]amino]-1,4-dihydro-1,3,5-triazin-4-yl]ethyl]-2-N,2-N,4-trimethyl-6-N-[2-(5-methylthiophen-2-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 137231358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).