3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide

C21H21N9O — CID 169205815

IUPAC3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccncc2)c(NCCc2c[nH]c3ccccc23)nc1N
InChIInChI=1S/C21H21N9O/c22-18-17(20(31)30-21(23)24)28-16(12-5-8-25-9-6-12)19(29-18)26-10-7-13-11-27-15-4-2-1-3-14(13)15/h1-6,8-9,11,27H,7,10H2,(H3,22,26,29)(H4,23,24,30,31)
InChIKeyZKYOXSQPEOZWHD-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.67
Rot. Bonds6

About 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 169205815) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide
PubChem CID169205815
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccncc2)c(NCCc2c[nH]c3ccccc23)nc1N
InChIInChI=1S/C21H21N9O/c22-18-17(20(31)30-21(23)24)28-16(12-5-8-25-9-6-12)19(29-18)26-10-7-13-11-27-15-4-2-1-3-14(13)15/h1-6,8-9,11,27H,7,10H2,(H3,22,26,29)(H4,23,24,30,31)
InChIKeyZKYOXSQPEOZWHD-UHFFFAOYSA-N
XLogP1.67
TPSA173.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-phenylpyrazine-2-carboxamide
CID 165417092
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 169205866
ethane-1,2-diamine;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-4-ylacetamide;platinum
CID 142609872
4-[2-(1H-indol-3-yl)ethylamino]-N-pyridin-4-ylbenzamide
CID 59555813
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
2-chloro-N-[2-(1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 22692794
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
2-(1H-indol-3-yl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17427007
3-amino-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794556
N-[2-(1H-indol-3-yl)ethyl]-2,6-dipyridin-3-ylpyrimidin-4-amine
CID 5059317

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide (CID 169205815) is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccncc2)c(NCCc2c[nH]c3ccccc23)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide?
The InChIKey is ZKYOXSQPEOZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c22-18-17(20(31)30-21(23)24)28-16(12-5-8-25-9-6-12)19(29-18)26-10-7-13-11-27-15-4-2-1-3-14(13)15/h1-6,8-9,11,27H,7,10H2,(H3,22,26,29)(H4,23,24,30,31).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 169205815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).