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

C37H58N10 — CID 54080820

IUPAC6-[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
SMILESC1CCC(Nc2nc(NC3CCCCC3)nc(C3CC4CC(c5nc(NC6CCCCC6)nc(NC6CCCCC6)n5)C3C4)n2)CC1
InChIInChI=1S/C37H58N10/c1-5-13-25(14-6-1)38-34-42-32(43-35(46-34)39-26-15-7-2-8-16-26)30-22-24-21-29(30)31(23-24)33-44-36(40-27-17-9-3-10-18-27)47-37(45-33)41-28-19-11-4-12-20-28/h24-31H,1-23H2,(H2,38,39,42,43,46)(H2,40,41,44,45,47)
InChIKeyMMZICKDAQHFZES-UHFFFAOYSA-N
MW642.94 g/mol
LogP8.33
Rot. Bonds10

About 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

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 (PubChem CID 54080820) has the molecular formula C37H58N10 and a molecular weight of 642.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID54080820
Molecular FormulaC37H58N10
Molecular Weight642.94 g/mol
Exact Mass642.48
IUPAC Name6-[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
SMILESC1CCC(Nc2nc(NC3CCCCC3)nc(C3CC4CC(c5nc(NC6CCCCC6)nc(NC6CCCCC6)n5)C3C4)n2)CC1
InChIInChI=1S/C37H58N10/c1-5-13-25(14-6-1)38-34-42-32(43-35(46-34)39-26-15-7-2-8-16-26)30-22-24-21-29(30)31(23-24)33-44-36(40-27-17-9-3-10-18-27)47-37(45-33)41-28-19-11-4-12-20-28/h24-31H,1-23H2,(H2,38,39,42,43,46)(H2,40,41,44,45,47)
InChIKeyMMZICKDAQHFZES-UHFFFAOYSA-N
XLogP8.33
TPSA125.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(Nc2nc(NC3CCCCC3)nc(C3CC4CC(c5nc(NC6CCCCC6)nc(NC6CCCCC6)n5)C3C4)n2)CC1.
What is the InChIKey of 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?
The InChIKey is MMZICKDAQHFZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N10/c1-5-13-25(14-6-1)38-34-42-32(43-35(46-34)39-26-15-7-2-8-16-26)30-22-24-21-29(30)31(23-24)33-44-36(40-27-17-9-3-10-18-27)47-37(45-33)41-28-19-11-4-12-20-28/h24-31H,1-23H2,(H2,38,39,42,43,46)(H2,40,41,44,45,47).
What are the key properties of 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?
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 has a molecular weight of 642.94 g/mol, XLogP of 8.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).