methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C20H18N8O2 — CID 23536214

IUPACmethyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4cccnc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H18N8O2/c1-30-18(29)15-6-4-14(5-7-15)16-9-17(28-27-16)25-20-24-12-23-19(26-20)22-11-13-3-2-8-21-10-13/h2-10,12H,11H2,1H3,(H3,22,23,24,25,26,27,28)
InChIKeyJJNYFKDEJBICED-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.80
Rot. Bonds7

About methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536214) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536214
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namemethyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4cccnc4)n3)n[nH]2)cc1
InChIInChI=1S/C20H18N8O2/c1-30-18(29)15-6-4-14(5-7-15)16-9-17(28-27-16)25-20-24-12-23-19(26-20)22-11-13-3-2-8-21-10-13/h2-10,12H,11H2,1H3,(H3,22,23,24,25,26,27,28)
InChIKeyJJNYFKDEJBICED-UHFFFAOYSA-N
XLogP2.80
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536214) is methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4cccnc4)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is JJNYFKDEJBICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-30-18(29)15-6-4-14(5-7-15)16-9-17(28-27-16)25-20-24-12-23-19(26-20)22-11-13-3-2-8-21-10-13/h2-10,12H,11H2,1H3,(H3,22,23,24,25,26,27,28).
What are the key properties of methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 402.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).