2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C20H20N10O3 — CID 142250193

IUPAC2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2CCc3ncc([N+](=O)[O-])cc3C2)nc(N)n2nc(-c3ccco3)nc12
InChIInChI=1S/C20H20N10O3/c21-9-14-17(26-20(22)29-19(14)25-18(27-29)16-2-1-7-33-16)23-4-6-28-5-3-15-12(11-28)8-13(10-24-15)30(31)32/h1-2,7-10,21,23H,3-6,11H2,(H2,22,26)/b21-9+
InChIKeyHPDGKMXGHBYBAC-ZVBGSRNCSA-N
MW448.45 g/mol
LogP1.74
Rot. Bonds7

About 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 142250193) has the molecular formula C20H20N10O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID142250193
Molecular FormulaC20H20N10O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2CCc3ncc([N+](=O)[O-])cc3C2)nc(N)n2nc(-c3ccco3)nc12
InChIInChI=1S/C20H20N10O3/c21-9-14-17(26-20(22)29-19(14)25-18(27-29)16-2-1-7-33-16)23-4-6-28-5-3-15-12(11-28)8-13(10-24-15)30(31)32/h1-2,7-10,21,23H,3-6,11H2,(H2,22,26)/b21-9+
InChIKeyHPDGKMXGHBYBAC-ZVBGSRNCSA-N
XLogP1.74
TPSA177.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 142250193) is 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is [H]/N=C/c1c(NCCN2CCc3ncc([N+](=O)[O-])cc3C2)nc(N)n2nc(-c3ccco3)nc12.
What is the InChIKey of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is HPDGKMXGHBYBAC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H20N10O3/c21-9-14-17(26-20(22)29-19(14)25-18(27-29)16-2-1-7-33-16)23-4-6-28-5-3-15-12(11-28)8-13(10-24-15)30(31)32/h1-2,7-10,21,23H,3-6,11H2,(H2,22,26)/b21-9+.
What are the key properties of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 448.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 142250193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).