6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine

C87H132ClN15O7 — CID 101251650

IUPAC6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCOc1ccc(CC(CNc2nc(N)nc(Cl)n2)(COc2nc(N)nc(NCC(COc3nc(N)nc(N4CCOCC4)n3)(Cc3ccc(OCCCCCCCCCC)cc3)Cc3ccc(OCCCCCCCCCC)cc3)n2)Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C87H132ClN15O7/c1-5-9-13-17-21-25-29-33-55-105-73-45-37-69(38-46-73)61-86(65-92-81-95-77(88)94-78(89)96-81,62-70-39-47-74(48-40-70)106-56-34-30-26-22-18-14-10-6-2)67-109-84-99-79(90)97-82(101-84)93-66-87(68-110-85-100-80(91)98-83(102-85)103-53-59-104-60-54-103,63-71-41-49-75(50-42-71)107-57-35-31-27-23-19-15-11-7-3)64-72-43-51-76(52-44-72)108-58-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-68H2,1-4H3,(H2,91,98,100,102)(H3,89,92,94,95,96)(H3,90,93,97,99,101)
InChIKeyJPJBFTRWYDXPEM-UHFFFAOYSA-N
MW1535.56 g/mol
LogP19.48
Rot. Bonds61

About 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine

6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine (PubChem CID 101251650) has the molecular formula C87H132ClN15O7 and a molecular weight of 1535.56 g/mol. Its IUPAC name is 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine
PubChem CID101251650
Molecular FormulaC87H132ClN15O7
Molecular Weight1535.56 g/mol
Exact Mass1534.01
IUPAC Name6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCOc1ccc(CC(CNc2nc(N)nc(Cl)n2)(COc2nc(N)nc(NCC(COc3nc(N)nc(N4CCOCC4)n3)(Cc3ccc(OCCCCCCCCCC)cc3)Cc3ccc(OCCCCCCCCCC)cc3)n2)Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C87H132ClN15O7/c1-5-9-13-17-21-25-29-33-55-105-73-45-37-69(38-46-73)61-86(65-92-81-95-77(88)94-78(89)96-81,62-70-39-47-74(48-40-70)106-56-34-30-26-22-18-14-10-6-2)67-109-84-99-79(90)97-82(101-84)93-66-87(68-110-85-100-80(91)98-83(102-85)103-53-59-104-60-54-103,63-71-41-49-75(50-42-71)107-57-35-31-27-23-19-15-11-7-3)64-72-43-51-76(52-44-72)108-58-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-68H2,1-4H3,(H2,91,98,100,102)(H3,89,92,94,95,96)(H3,90,93,97,99,101)
InChIKeyJPJBFTRWYDXPEM-UHFFFAOYSA-N
XLogP19.48
TPSA285.98 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds61
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.56
LogP ≤ 519.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine (CID 101251650) is 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCOc1ccc(CC(CNc2nc(N)nc(Cl)n2)(COc2nc(N)nc(NCC(COc3nc(N)nc(N4CCOCC4)n3)(Cc3ccc(OCCCCCCCCCC)cc3)Cc3ccc(OCCCCCCCCCC)cc3)n2)Cc2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JPJBFTRWYDXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H132ClN15O7/c1-5-9-13-17-21-25-29-33-55-105-73-45-37-69(38-46-73)61-86(65-92-81-95-77(88)94-78(89)96-81,62-70-39-47-74(48-40-70)106-56-34-30-26-22-18-14-10-6-2)67-109-84-99-79(90)97-82(101-84)93-66-87(68-110-85-100-80(91)98-83(102-85)103-53-59-104-60-54-103,63-71-41-49-75(50-42-71)107-57-35-31-27-23-19-15-11-7-3)64-72-43-51-76(52-44-72)108-58-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-68H2,1-4H3,(H2,91,98,100,102)(H3,89,92,94,95,96)(H3,90,93,97,99,101).
What are the key properties of 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine?
6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1535.56 g/mol, XLogP of 19.48, 61 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]methyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propoxy]-2-N-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxymethyl]-3-(4-decoxyphenyl)-2-[(4-decoxyphenyl)methyl]propyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 101251650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).