3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide

C22H22N8O — CID 165417092

IUPAC3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccccc2)c(NCCc2c[nH]c3ccccc23)nc1N
InChIInChI=1S/C22H22N8O/c23-19-18(21(31)30-22(24)25)28-17(13-6-2-1-3-7-13)20(29-19)26-11-10-14-12-27-16-9-5-4-8-15(14)16/h1-9,12,27H,10-11H2,(H3,23,26,29)(H4,24,25,30,31)
InChIKeyBQRZELSKWDNKRT-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.28
Rot. Bonds6

About 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide (PubChem CID 165417092) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide
PubChem CID165417092
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccccc2)c(NCCc2c[nH]c3ccccc23)nc1N
InChIInChI=1S/C22H22N8O/c23-19-18(21(31)30-22(24)25)28-17(13-6-2-1-3-7-13)20(29-19)26-11-10-14-12-27-16-9-5-4-8-15(14)16/h1-9,12,27H,10-11H2,(H3,23,26,29)(H4,24,25,30,31)
InChIKeyBQRZELSKWDNKRT-UHFFFAOYSA-N
XLogP2.28
TPSA161.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide
CID 169205815
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 169205866
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
2-chloro-N-[2-(1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 22692794
3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
3-amino-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794556
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
4-(1H-indol-3-yl)butanamide
CID 588715
2-amino-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]acetamide
CID 61258221
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide (CID 165417092) is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccccc2)c(NCCc2c[nH]c3ccccc23)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide?
The InChIKey is BQRZELSKWDNKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c23-19-18(21(31)30-22(24)25)28-17(13-6-2-1-3-7-13)20(29-19)26-11-10-14-12-27-16-9-5-4-8-15(14)16/h1-9,12,27H,10-11H2,(H3,23,26,29)(H4,24,25,30,31).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 165417092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).