3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide

C20H22FN7O2 — CID 146029523

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
InChIKeyITMHCPYYAUUUAC-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.41
Rot. Bonds3

About 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide (PubChem CID 146029523) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide
PubChem CID146029523
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
InChIKeyITMHCPYYAUUUAC-UHFFFAOYSA-N
XLogP2.41
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.41
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)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
CID 135393470
3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
CID 137349240
3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
CID 139030452
N-[3-(2-Dimethylamino-ethyl)-2-methyl-furo[3,2-b]pyridin-5-yl]-4-fluoro-benzamide
CID 10991464
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
CID 23657990
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24737949
(E)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)acrylamide
CID 24891660
9-Fluoro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57391033
9-Fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57396298
8,9-Difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57396299
5-[[(2S)-2-aminopropyl]amino]-3-(1-benzofuran-2-yl)pyrazine-2-carboxamide
CID 118372967
(E)-3-[(2R,3S)-3-amino-2-methyl-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 156500209

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide (CID 146029523) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide?
The InChIKey is ITMHCPYYAUUUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.41, 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-(4-fluoro-1-benzofuran-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 146029523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).