6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

C45H82N18 — CID 67709444

IUPAC6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCC1CNCCN1C(C)Nc1nc(NC(C)N2CCNCC2CC)nc(C2CC3CC2CC3c2nc(NC(C)N3CCNCC3CC)nc(NC(C)N3CCNCC3CC)n2)n1
InChIInChI=1S/C45H82N18/c1-9-34-24-46-13-17-60(34)28(5)50-42-54-40(55-43(58-42)51-29(6)61-18-14-47-25-35(61)10-2)38-22-33-21-32(38)23-39(33)41-56-44(52-30(7)62-19-15-48-26-36(62)11-3)59-45(57-41)53-31(8)63-20-16-49-27-37(63)12-4/h28-39,46-49H,9-27H2,1-8H3,(H2,50,51,54,55,58)(H2,52,53,56,57,59)
InChIKeyJMPLOTXIJKDOMA-UHFFFAOYSA-N
MW875.28 g/mol
LogP3.12
Rot. Bonds18

About 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 67709444) has the molecular formula C45H82N18 and a molecular weight of 875.28 g/mol. Its IUPAC name is 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID67709444
Molecular FormulaC45H82N18
Molecular Weight875.28 g/mol
Exact Mass874.70
IUPAC Name6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCC1CNCCN1C(C)Nc1nc(NC(C)N2CCNCC2CC)nc(C2CC3CC2CC3c2nc(NC(C)N3CCNCC3CC)nc(NC(C)N3CCNCC3CC)n2)n1
InChIInChI=1S/C45H82N18/c1-9-34-24-46-13-17-60(34)28(5)50-42-54-40(55-43(58-42)51-29(6)61-18-14-47-25-35(61)10-2)38-22-33-21-32(38)23-39(33)41-56-44(52-30(7)62-19-15-48-26-36(62)11-3)59-45(57-41)53-31(8)63-20-16-49-27-37(63)12-4/h28-39,46-49H,9-27H2,1-8H3,(H2,50,51,54,55,58)(H2,52,53,56,57,59)
InChIKeyJMPLOTXIJKDOMA-UHFFFAOYSA-N
XLogP3.12
TPSA186.54 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.28
LogP ≤ 53.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N,4-N-bis(2-aminoethyl)-6-[5-[4,6-bis[2-aminoethyl(2-piperazin-1-ylethyl)amino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 18926677
6-[5-[4-Amino-6-(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
CID 18926685
6-[1,2-bis(3-aminopropylamino)-2,2-bis[4,6-bis[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]ethyl]-2-N,4-N-bis[4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
CID 21714676
6-[6-[4,6-bis(3-piperazin-1-ylpropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis(3-piperazin-1-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 53674513
6-[5-[4,6-bis(cyclohexylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
CID 53686619
6-[3-[4,6-bis(2-piperazin-1-ylethylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(2-piperazin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 53815598
6-[6-[4,6-bis(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 53925269
6-[6-[4,6-bis(cyclohexylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dicyclohexyl-1,3,5-triazine-2,4-diamine
CID 54080820
6-[5-[4,6-bis(octylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-dioctyl-1,3,5-triazine-2,4-diamine
CID 54147887
6-[5-[4-amino-6-(cyclohexylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
CID 54212362
6-[5-[4-amino-6-(2-morpholin-4-ylethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 54215998
2-N,4-N-bis(2-aminoethyl)-6-[6-[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
CID 54218088

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 67709444) is 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine is CCC1CNCCN1C(C)Nc1nc(NC(C)N2CCNCC2CC)nc(C2CC3CC2CC3c2nc(NC(C)N3CCNCC3CC)nc(NC(C)N3CCNCC3CC)n2)n1.
What is the InChIKey of 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JMPLOTXIJKDOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N18/c1-9-34-24-46-13-17-60(34)28(5)50-42-54-40(55-43(58-42)51-29(6)61-18-14-47-25-35(61)10-2)38-22-33-21-32(38)23-39(33)41-56-44(52-30(7)62-19-15-48-26-36(62)11-3)59-45(57-41)53-31(8)63-20-16-49-27-37(63)12-4/h28-39,46-49H,9-27H2,1-8H3,(H2,50,51,54,55,58)(H2,52,53,56,57,59).
What are the key properties of 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine?
6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 875.28 g/mol, XLogP of 3.12, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4,6-bis[1-(2-ethylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-2-N,4-N-bis[1-(2-ethylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67709444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).