4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine

C26H40N10OS — CID 137030811

IUPAC4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1CN=C(N)N/C(=N/CCc2cc(CN(C)C3=NC(C)C(C)N=C(N(C)CCc4ccco4)N3)cs2)N1
InChIInChI=1S/C26H40N10OS/c1-17-14-29-23(27)33-24(30-17)28-10-8-22-13-20(16-38-22)15-36(5)26-32-19(3)18(2)31-25(34-26)35(4)11-9-21-7-6-12-37-21/h6-7,12-13,16-19H,8-11,14-15H2,1-5H3,(H,31,32,34)(H4,27,28,29,30,33)
InChIKeyLVQNAJXDRFDLRU-UHFFFAOYSA-N
MW540.74 g/mol
LogP1.83
Rot. Bonds8

About 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine

4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (PubChem CID 137030811) has the molecular formula C26H40N10OS and a molecular weight of 540.74 g/mol. Its IUPAC name is 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
PubChem CID137030811
Molecular FormulaC26H40N10OS
Molecular Weight540.74 g/mol
Exact Mass540.31
IUPAC Name4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1CN=C(N)N/C(=N/CCc2cc(CN(C)C3=NC(C)C(C)N=C(N(C)CCc4ccco4)N3)cs2)N1
InChIInChI=1S/C26H40N10OS/c1-17-14-29-23(27)33-24(30-17)28-10-8-22-13-20(16-38-22)15-36(5)26-32-19(3)18(2)31-25(34-26)35(4)11-9-21-7-6-12-37-21/h6-7,12-13,16-19H,8-11,14-15H2,1-5H3,(H,31,32,34)(H4,27,28,29,30,33)
InChIKeyLVQNAJXDRFDLRU-UHFFFAOYSA-N
XLogP1.83
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The IUPAC name of 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (CID 137030811) is 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.
What is the SMILES notation for 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The canonical SMILES for 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is CC1CN=C(N)N/C(=N/CCc2cc(CN(C)C3=NC(C)C(C)N=C(N(C)CCc4ccco4)N3)cs2)N1.
What is the InChIKey of 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The InChIKey is LVQNAJXDRFDLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10OS/c1-17-14-29-23(27)33-24(30-17)28-10-8-22-13-20(16-38-22)15-36(5)26-32-19(3)18(2)31-25(34-26)35(4)11-9-21-7-6-12-37-21/h6-7,12-13,16-19H,8-11,14-15H2,1-5H3,(H,31,32,34)(H4,27,28,29,30,33).
What are the key properties of 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine has a molecular weight of 540.74 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[5-[2-[(4-amino-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-2-ylidene)amino]ethyl]thiophen-3-yl]methyl]-2-N-[2-(furan-2-yl)ethyl]-2-N,4-N,6,7-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is sourced from PubChem (CID 137030811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).