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

C25H39N11O — CID 137047030

IUPAC6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1N=C(N(C)CCc2ccc[nH]2)NC(N(C)C)=NC1CC1CN=C(N)N/C(=N\CCc2ccco2)N1
InChIInChI=1S/C25H39N11O/c1-17-21(15-19-16-29-22(26)33-23(31-19)28-12-9-20-8-6-14-37-20)32-24(35(2)3)34-25(30-17)36(4)13-10-18-7-5-11-27-18/h5-8,11,14,17,19,21,27H,9-10,12-13,15-16H2,1-4H3,(H,30,32,34)(H4,26,28,29,31,33)
InChIKeyNDBOWNRWZGHYPQ-UHFFFAOYSA-N
MW509.66 g/mol
LogP0.58
Rot. Bonds8

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

6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (PubChem CID 137047030) has the molecular formula C25H39N11O and a molecular weight of 509.66 g/mol. Its IUPAC name is 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
PubChem CID137047030
Molecular FormulaC25H39N11O
Molecular Weight509.66 g/mol
Exact Mass509.33
IUPAC Name6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1N=C(N(C)CCc2ccc[nH]2)NC(N(C)C)=NC1CC1CN=C(N)N/C(=N\CCc2ccco2)N1
InChIInChI=1S/C25H39N11O/c1-17-21(15-19-16-29-22(26)33-23(31-19)28-12-9-20-8-6-14-37-20)32-24(35(2)3)34-25(30-17)36(4)13-10-18-7-5-11-27-18/h5-8,11,14,17,19,21,27H,9-10,12-13,15-16H2,1-4H3,(H,30,32,34)(H4,26,28,29,31,33)
InChIKeyNDBOWNRWZGHYPQ-UHFFFAOYSA-N
XLogP0.58
TPSA146.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-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 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The IUPAC name of 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (CID 137047030) is 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.
What is the SMILES notation for 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The canonical SMILES for 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is CC1N=C(N(C)CCc2ccc[nH]2)NC(N(C)C)=NC1CC1CN=C(N)N/C(=N\CCc2ccco2)N1.
What is the InChIKey of 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The InChIKey is NDBOWNRWZGHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N11O/c1-17-21(15-19-16-29-22(26)33-23(31-19)28-12-9-20-8-6-14-37-20)32-24(35(2)3)34-25(30-17)36(4)13-10-18-7-5-11-27-18/h5-8,11,14,17,19,21,27H,9-10,12-13,15-16H2,1-4H3,(H,30,32,34)(H4,26,28,29,31,33).
What are the key properties of 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine has a molecular weight of 509.66 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-2-[2-(furan-2-yl)ethylimino]-1,3,6,7-tetrahydro-1,3,5-triazepin-7-yl]methyl]-2-N,4-N,4-N,7-tetramethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is sourced from PubChem (CID 137047030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).