6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C36H34ClN11O2 — CID 3422715

IUPAC6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCN(c4nc(Cl)nc(N(c5ccccc5)c5ccccc5)n4)CC3)n2)cc1
InChIInChI=1S/C36H34ClN11O2/c1-49-29-17-13-25(14-18-29)38-32-42-33(39-26-15-19-30(50-2)20-16-26)44-35(43-32)47-23-21-46(22-24-47)34-40-31(37)41-36(45-34)48(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,21-24H2,1-2H3,(H2,38,39,42,43,44)
InChIKeyAHZAYUGRAKCTDT-UHFFFAOYSA-N
MW688.20 g/mol
LogP7.01
Rot. Bonds11

About 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3422715) has the molecular formula C36H34ClN11O2 and a molecular weight of 688.20 g/mol. Its IUPAC name is 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3422715
Molecular FormulaC36H34ClN11O2
Molecular Weight688.20 g/mol
Exact Mass687.26
IUPAC Name6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCN(c4nc(Cl)nc(N(c5ccccc5)c5ccccc5)n4)CC3)n2)cc1
InChIInChI=1S/C36H34ClN11O2/c1-49-29-17-13-25(14-18-29)38-32-42-33(39-26-15-19-30(50-2)20-16-26)44-35(43-32)47-23-21-46(22-24-47)34-40-31(37)41-36(45-34)48(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,21-24H2,1-2H3,(H2,38,39,42,43,44)
InChIKeyAHZAYUGRAKCTDT-UHFFFAOYSA-N
XLogP7.01
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.20
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 3422715) is 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCN(c4nc(Cl)nc(N(c5ccccc5)c5ccccc5)n4)CC3)n2)cc1.
What is the InChIKey of 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AHZAYUGRAKCTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN11O2/c1-49-29-17-13-25(14-18-29)38-32-42-33(39-26-15-19-30(50-2)20-16-26)44-35(43-32)47-23-21-46(22-24-47)34-40-31(37)41-36(45-34)48(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,21-24H2,1-2H3,(H2,38,39,42,43,44).
What are the key properties of 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 688.20 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3422715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).