2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C32H28ClN7O3 — CID 23536266

IUPAC2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(N(c3ccc(Cl)cc3)c3ccc4c(cnn4Cc4ccccc4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C32H28ClN7O3/c1-41-28-16-24(17-29(42-2)30(28)43-3)37-31-34-20-35-32(38-31)40(25-11-9-23(33)10-12-25)26-13-14-27-22(15-26)18-36-39(27)19-21-7-5-4-6-8-21/h4-18,20H,19H2,1-3H3,(H,34,35,37,38)
InChIKeyAFMCPODAQHGBDS-UHFFFAOYSA-N
MW594.08 g/mol
LogP7.16
Rot. Bonds10

About 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 23536266) has the molecular formula C32H28ClN7O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID23536266
Molecular FormulaC32H28ClN7O3
Molecular Weight594.08 g/mol
Exact Mass593.19
IUPAC Name2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(N(c3ccc(Cl)cc3)c3ccc4c(cnn4Cc4ccccc4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C32H28ClN7O3/c1-41-28-16-24(17-29(42-2)30(28)43-3)37-31-34-20-35-32(38-31)40(25-11-9-23(33)10-12-25)26-13-14-27-22(15-26)18-36-39(27)19-21-7-5-4-6-8-21/h4-18,20H,19H2,1-3H3,(H,34,35,37,38)
InChIKeyAFMCPODAQHGBDS-UHFFFAOYSA-N
XLogP7.16
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-N-(1-benzylindazol-5-yl)-2-N-(3,4-dichlorophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 23536251
2-N-(4-chlorophenyl)-2-N-propyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536613
1-[3-[[4-[(1-benzylindazol-5-yl)-methylamino]-1,3,5-triazin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 23535613
2-N-(1-benzylindazol-5-yl)-2-N-methyl-4-N-[3-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-1,3,5-triazine-2,4-diamine
CID 23536276
2-N-(4-methoxyphenyl)-2-N-methyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536634
1-benzyl-5,6-dimethoxyindazole
CID 83414174
2-N-(1-benzylindazol-5-yl)-4-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 23536246
2-N-(4-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)-2-N-(3-phenylprop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 74060481
N-(1-benzylindazol-5-yl)-6-chloropyrido[3,4-d]pyrimidin-2-amine
CID 90745460
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125
2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
CID 23536255

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 23536266) is 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1cc(Nc2ncnc(N(c3ccc(Cl)cc3)c3ccc4c(cnn4Cc4ccccc4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AFMCPODAQHGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN7O3/c1-41-28-16-24(17-29(42-2)30(28)43-3)37-31-34-20-35-32(38-31)40(25-11-9-23(33)10-12-25)26-13-14-27-22(15-26)18-36-39(27)19-21-7-5-4-6-8-21/h4-18,20H,19H2,1-3H3,(H,34,35,37,38).
What are the key properties of 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 594.08 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylindazol-5-yl)-2-N-(4-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).