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

C23H18N8O2 — CID 23536202

IUPACmethyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc5ncccc45)n3)n[nH]2)cc1
InChIInChI=1S/C23H18N8O2/c1-33-21(32)15-9-7-14(8-10-15)19-12-20(31-30-19)28-23-26-13-25-22(29-23)27-18-6-2-5-17-16(18)4-3-11-24-17/h2-13H,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyLLIRHSSYLVUEFF-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.08
Rot. Bonds6

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

methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536202) has the molecular formula C23H18N8O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536202
Molecular FormulaC23H18N8O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Namemethyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc5ncccc45)n3)n[nH]2)cc1
InChIInChI=1S/C23H18N8O2/c1-33-21(32)15-9-7-14(8-10-15)19-12-20(31-30-19)28-23-26-13-25-22(29-23)27-18-6-2-5-17-16(18)4-3-11-24-17/h2-13H,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyLLIRHSSYLVUEFF-UHFFFAOYSA-N
XLogP4.08
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate with MolForge

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
methyl 4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 72194107
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
methyl 4-[3-(1H-indol-3-ylmethyl)-6-(4-methoxycarbonylphenyl)-1,2,4-triazin-5-yl]benzoate
CID 168274538
methyl 4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate
CID 168286764
methyl 4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoate
CID 168289914
methyl 4-[6-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-5-yl]benzoate
CID 168291546
methyl 4-[5-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzoate
CID 168297809
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 136118032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536202) is methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(Nc4cccc5ncccc45)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is LLIRHSSYLVUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O2/c1-33-21(32)15-9-7-14(8-10-15)19-12-20(31-30-19)28-23-26-13-25-22(29-23)27-18-6-2-5-17-16(18)4-3-11-24-17/h2-13H,1H3,(H3,25,26,27,28,29,30,31).
What are the key properties of methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 438.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-(quinolin-5-ylamino)-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).