2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

C21H20N8O — CID 10111591

IUPAC2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
InChIKeyNSJQROISOSHTBB-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.64
Rot. Bonds7

About 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine (PubChem CID 10111591) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
PubChem CID10111591
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
InChIKeyNSJQROISOSHTBB-UHFFFAOYSA-N
XLogP3.64
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine (CID 10111591) is 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine is COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is NSJQROISOSHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28).
What are the key properties of 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine?
2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 400.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10111591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).