3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride

C23H25ClN8O — CID 169205866

IUPAC3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2NCCc2c[nH]c3ccccc23)cc1.Cl
InChIInChI=1S/C23H24N8O.ClH/c1-13-6-8-14(9-7-13)18-21(30-20(24)19(29-18)22(32)31-23(25)26)27-11-10-15-12-28-17-5-3-2-4-16(15)17;/h2-9,12,28H,10-11H2,1H3,(H3,24,27,30)(H4,25,26,31,32);1H
InChIKeyZTBDQHNFNQYHDU-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.01
Rot. Bonds6

About 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride

3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride (PubChem CID 169205866) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride
PubChem CID169205866
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride
SMILESCc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2NCCc2c[nH]c3ccccc23)cc1.Cl
InChIInChI=1S/C23H24N8O.ClH/c1-13-6-8-14(9-7-13)18-21(30-20(24)19(29-18)22(32)31-23(25)26)27-11-10-15-12-28-17-5-3-2-4-16(15)17;/h2-9,12,28H,10-11H2,1H3,(H3,24,27,30)(H4,25,26,31,32);1H
InChIKeyZTBDQHNFNQYHDU-UHFFFAOYSA-N
XLogP3.01
TPSA161.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.01
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-phenylpyrazine-2-carboxamide
CID 165417092
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-pyridin-4-ylpyrazine-2-carboxamide
CID 169205815
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956433
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
6-[2-(1H-indol-3-yl)ethylamino]-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369044
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
CID 82460644
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl-N'-[(4-methylphenyl)methyl]propanediamide
CID 108961978
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430596
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878461
5-[2-(1H-indol-3-yl)ethylamino]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 109280515

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride (CID 169205866) is 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride is Cc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2NCCc2c[nH]c3ccccc23)cc1.Cl.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride?
The InChIKey is ZTBDQHNFNQYHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O.ClH/c1-13-6-8-14(9-7-13)18-21(30-20(24)19(29-18)22(32)31-23(25)26)27-11-10-15-12-28-17-5-3-2-4-16(15)17;/h2-9,12,28H,10-11H2,1H3,(H3,24,27,30)(H4,25,26,31,32);1H.
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride?
3-amino-N-(diaminomethylidene)-5-[2-(1H-indol-3-yl)ethylamino]-6-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride has a molecular weight of 464.96 g/mol, XLogP of 3.01, 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-(4-methylphenyl)pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 169205866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).