3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide

C16H21N7O2 — CID 135393472

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccoc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyXTKNHHMMUHAGKV-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.11
Rot. Bonds3

About 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide (PubChem CID 135393472) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide
PubChem CID135393472
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccoc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyXTKNHHMMUHAGKV-UHFFFAOYSA-N
XLogP1.11
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
CID 137349240
(Azepan-1-Yl)(2-{[(Furan-2-Yl)methyl]amino}-6-Methylpyridin-3-Yl)methanone
CID 59625393
3-amino-N-(diaminomethylidene)-6-(furan-3-yl)-5-(3-phenylpropylamino)pyrazine-2-carboxamide
CID 45270415
3,5-diamino-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide
CID 155513178
4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469104
5-(Furan-3-yl)-3-(4-methylpiperazin-1-yl)pyrazin-2-amine
CID 172435981
2-(Furan-3-yl)-3-(4-methylpiperazin-1-yl)pyrazine
CID 172436222
3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
CID 135393471
5-(Furan-3-yl)-3-morpholin-4-ylpyrazin-2-amine
CID 126472299
5-(furan-3-yl)-3-N-(oxan-4-ylmethyl)pyrazine-2,3-diamine
CID 126475107
3-Methyl-furan-2-carboxylic acid(2,4-dimethyl-6-[1,4]oxazepan-4-yl-pyridin-3-yl)-amide
CID 51034753
3-amino-6-(furan-3-yl)-N-(2-piperazin-1-ylphenyl)pyrazine-2-carboxamide
CID 68187691

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide (CID 135393472) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccoc2)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide?
The InChIKey is XTKNHHMMUHAGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(furan-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 135393472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).