2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine

C21H23ClFN7 — CID 1491153

IUPAC2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H23ClFN7/c1-14-15(22)5-4-7-17(14)25-21-27-19(26-20(24)28-21)13-29-9-11-30(12-10-29)18-8-3-2-6-16(18)23/h2-8H,9-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyQGDXSJBLMSERJF-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.62
Rot. Bonds5

About 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine

2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1491153) has the molecular formula C21H23ClFN7 and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID1491153
Molecular FormulaC21H23ClFN7
Molecular Weight427.92 g/mol
Exact Mass427.17
IUPAC Name2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H23ClFN7/c1-14-15(22)5-4-7-17(14)25-21-27-19(26-20(24)28-21)13-29-9-11-30(12-10-29)18-8-3-2-6-16(18)23/h2-8H,9-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyQGDXSJBLMSERJF-UHFFFAOYSA-N
XLogP3.62
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 1491153) is 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QGDXSJBLMSERJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7/c1-14-15(22)5-4-7-17(14)25-21-27-19(26-20(24)28-21)13-29-9-11-30(12-10-29)18-8-3-2-6-16(18)23/h2-8H,9-13H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 427.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-2-methylphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1491153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).