methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate

C17H16N8O2 — CID 87648041

IUPACmethyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate
SMILESCOC(=O)N(C#N)c1cccc(Nc2cncc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N8O2/c1-11-6-14(24-23-11)21-16-9-19-8-15(22-16)20-12-4-3-5-13(7-12)25(10-18)17(26)27-2/h3-9H,1-2H3,(H3,20,21,22,23,24)
InChIKeyDDOWHSXFQHCONR-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.05
Rot. Bonds5

About methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate

methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate (PubChem CID 87648041) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate
PubChem CID87648041
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Namemethyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate
SMILESCOC(=O)N(C#N)c1cccc(Nc2cncc(Nc3cc(C)[nH]n3)n2)c1
InChIInChI=1S/C17H16N8O2/c1-11-6-14(24-23-11)21-16-9-19-8-15(22-16)20-12-4-3-5-13(7-12)25(10-18)17(26)27-2/h3-9H,1-2H3,(H3,20,21,22,23,24)
InChIKeyDDOWHSXFQHCONR-UHFFFAOYSA-N
XLogP3.05
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

6-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrazine-2,6-diamine
CID 68879370
N-[2-fluoro-5-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfonamide
CID 68941368
3-(3-methoxyphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)pyrazine-2,6-diamine
CID 68945362
6-(3-methylanilino)pyrazine-2-carboxylic acid
CID 66455982
3-chloro-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 164830024
6-N-methyl-2-N-(3-methylphenyl)pyrazine-2,6-diamine
CID 80755462
2-N,6-N-bis(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 12073846
methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
CID 23412186
1-(3-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 55262140
N-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484314
methyl 6-[3-(methoxymethyl)anilino]pyrazine-2-carboxylate
CID 66451042
[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-phenylmethanone
CID 170985113

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate?
The IUPAC name of methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate (CID 87648041) is methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate is COC(=O)N(C#N)c1cccc(Nc2cncc(Nc3cc(C)[nH]n3)n2)c1.
What is the InChIKey of methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate?
The InChIKey is DDOWHSXFQHCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-11-6-14(24-23-11)21-16-9-19-8-15(22-16)20-12-4-3-5-13(7-12)25(10-18)17(26)27-2/h3-9H,1-2H3,(H3,20,21,22,23,24).
What are the key properties of methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate?
methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate has a molecular weight of 364.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 87648041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).