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

C31H29N9 — CID 23536276

IUPAC2-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
SMILESCN(Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1)c1ccncc1
InChIInChI=1S/C31H29N9/c1-38(27-13-15-32-16-14-27)20-24-9-6-10-26(17-24)36-30-33-22-34-31(37-30)39(2)28-11-12-29-25(18-28)19-35-40(29)21-23-7-4-3-5-8-23/h3-19,22H,20-21H2,1-2H3,(H,33,34,36,37)
InChIKeyHWIQQAQYHSXZIN-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.81
Rot. Bonds9

About 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

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 (PubChem CID 23536276) has the molecular formula C31H29N9 and a molecular weight of 527.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID23536276
Molecular FormulaC31H29N9
Molecular Weight527.64 g/mol
Exact Mass527.25
IUPAC Name2-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
SMILESCN(Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1)c1ccncc1
InChIInChI=1S/C31H29N9/c1-38(27-13-15-32-16-14-27)20-24-9-6-10-26(17-24)36-30-33-22-34-31(37-30)39(2)28-11-12-29-25(18-28)19-35-40(29)21-23-7-4-3-5-8-23/h3-19,22H,20-21H2,1-2H3,(H,33,34,36,37)
InChIKeyHWIQQAQYHSXZIN-UHFFFAOYSA-N
XLogP5.81
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cccc(Nc2ncnc(N(C)c3ccc4c(cnn4Cc4ccccc4)c3)n2)c1)c1ccncc1.
What is the InChIKey of 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?
The InChIKey is HWIQQAQYHSXZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9/c1-38(27-13-15-32-16-14-27)20-24-9-6-10-26(17-24)36-30-33-22-34-31(37-30)39(2)28-11-12-29-25(18-28)19-35-40(29)21-23-7-4-3-5-8-23/h3-19,22H,20-21H2,1-2H3,(H,33,34,36,37).
What are the key properties of 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?
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 has a molecular weight of 527.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23536276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).