4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine

C24H30Cl2N8 — CID 56647704

IUPAC4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCN(Nc2nc(NCCc3ccc(Cl)cc3)nc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C24H30Cl2N8/c1-33-14-16-34(17-15-33)32-24-30-22(27-12-10-18-2-6-20(25)7-3-18)29-23(31-24)28-13-11-19-4-8-21(26)9-5-19/h2-9H,10-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyTUPSHHMLVFMEEO-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.06
Rot. Bonds10

About 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine

4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 56647704) has the molecular formula C24H30Cl2N8 and a molecular weight of 501.47 g/mol. Its IUPAC name is 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID56647704
Molecular FormulaC24H30Cl2N8
Molecular Weight501.47 g/mol
Exact Mass500.20
IUPAC Name4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCN1CCN(Nc2nc(NCCc3ccc(Cl)cc3)nc(NCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C24H30Cl2N8/c1-33-14-16-34(17-15-33)32-24-30-22(27-12-10-18-2-6-20(25)7-3-18)29-23(31-24)28-13-11-19-4-8-21(26)9-5-19/h2-9H,10-17H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyTUPSHHMLVFMEEO-UHFFFAOYSA-N
XLogP4.06
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

US10208020, Example 31
CID 126641894
2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56647700
6-[4-(2-aminoethyl)piperazin-1-yl]-2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 56647765
3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 145964138
2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56646930
2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-6-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 56647701
4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-[2-(dimethylamino)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 56647702
2-N,4-N-bis[2-(2,4-dichlorophenyl)ethyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56647768
US10208020, Example 26
CID 126642068
(S)-5-(4-(2-(4-chlorobenzyl)piperazin-1-yl)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
CID 126642070
5-(4-((2S,5S)-2,5-bis(4-chlorobenzyl)-4-methylpiperazin-1-yl)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
CID 146011497
4-chloro-6-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598299

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine (CID 56647704) is 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine is CN1CCN(Nc2nc(NCCc3ccc(Cl)cc3)nc(NCCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is TUPSHHMLVFMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N8/c1-33-14-16-34(17-15-33)32-24-30-22(27-12-10-18-2-6-20(25)7-3-18)29-23(31-24)28-13-11-19-4-8-21(26)9-5-19/h2-9H,10-17H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 501.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[2-(4-chlorophenyl)ethyl]-2-N-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56647704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).