2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine

C26H49N11 — CID 67592425

IUPAC2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESNCCN(CCN1CCNCC1)c1nc(N(CCN)CCN2CCNCC2)nc(C23CCC(CC2)C3)n1
InChIInChI=1S/C26H49N11/c27-5-11-36(19-17-34-13-7-29-8-14-34)24-31-23(26-3-1-22(21-26)2-4-26)32-25(33-24)37(12-6-28)20-18-35-15-9-30-10-16-35/h22,29-30H,1-21,27-28H2
InChIKeyYZAOSKOCXYOOJT-UHFFFAOYSA-N
MW515.76 g/mol
LogP-0.96
Rot. Bonds13

About 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67592425) has the molecular formula C26H49N11 and a molecular weight of 515.76 g/mol. Its IUPAC name is 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID67592425
Molecular FormulaC26H49N11
Molecular Weight515.76 g/mol
Exact Mass515.42
IUPAC Name2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESNCCN(CCN1CCNCC1)c1nc(N(CCN)CCN2CCNCC2)nc(C23CCC(CC2)C3)n1
InChIInChI=1S/C26H49N11/c27-5-11-36(19-17-34-13-7-29-8-14-34)24-31-23(26-3-1-22(21-26)2-4-26)32-25(33-24)37(12-6-28)20-18-35-15-9-30-10-16-35/h22,29-30H,1-21,27-28H2
InChIKeyYZAOSKOCXYOOJT-UHFFFAOYSA-N
XLogP-0.96
TPSA127.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine (CID 67592425) is 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine is NCCN(CCN1CCNCC1)c1nc(N(CCN)CCN2CCNCC2)nc(C23CCC(CC2)C3)n1.
What is the InChIKey of 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YZAOSKOCXYOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N11/c27-5-11-36(19-17-34-13-7-29-8-14-34)24-31-23(26-3-1-22(21-26)2-4-26)32-25(33-24)37(12-6-28)20-18-35-15-9-30-10-16-35/h22,29-30H,1-21,27-28H2.
What are the key properties of 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 515.76 g/mol, XLogP of -0.96, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2-aminoethyl)-6-(1-bicyclo[2.2.1]heptanyl)-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67592425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).