methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine

C25H24N10O2 — CID 159811248

IUPACmethane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine
SMILESC.Nc1cc2c(nc1N)CN=C2c1ccncc1.Nc1nc2c(cc1[N+](=O)[O-])C(c1ccncc1)=NC2
InChIInChI=1S/C12H9N5O2.C12H11N5.CH4/c13-12-10(17(18)19)5-8-9(16-12)6-15-11(8)7-1-3-14-4-2-7;13-9-5-8-10(17-12(9)14)6-16-11(8)7-1-3-15-4-2-7;/h1-5H,6H2,(H2,13,16);1-5H,6,13H2,(H2,14,17);1H4
InChIKeyNLAYJSLXDJDFQH-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.95
Rot. Bonds3

About methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine

methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine (PubChem CID 159811248) has the molecular formula C25H24N10O2 and a molecular weight of 496.54 g/mol. Its IUPAC name is methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine.

Molecular Properties

Compound Namemethane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine
PubChem CID159811248
Molecular FormulaC25H24N10O2
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Namemethane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine
SMILESC.Nc1cc2c(nc1N)CN=C2c1ccncc1.Nc1nc2c(cc1[N+](=O)[O-])C(c1ccncc1)=NC2
InChIInChI=1S/C12H9N5O2.C12H11N5.CH4/c13-12-10(17(18)19)5-8-9(16-12)6-15-11(8)7-1-3-14-4-2-7;13-9-5-8-10(17-12(9)14)6-16-11(8)7-1-3-15-4-2-7;/h1-5H,6H2,(H2,13,16);1-5H,6,13H2,(H2,14,17);1H4
InChIKeyNLAYJSLXDJDFQH-UHFFFAOYSA-N
XLogP2.95
TPSA197.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine?
The IUPAC name of methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine (CID 159811248) is methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine.
What is the SMILES notation for methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine?
The canonical SMILES for methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine is C.Nc1cc2c(nc1N)CN=C2c1ccncc1.Nc1nc2c(cc1[N+](=O)[O-])C(c1ccncc1)=NC2.
What is the InChIKey of methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine?
The InChIKey is NLAYJSLXDJDFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2.C12H11N5.CH4/c13-12-10(17(18)19)5-8-9(16-12)6-15-11(8)7-1-3-14-4-2-7;13-9-5-8-10(17-12(9)14)6-16-11(8)7-1-3-15-4-2-7;/h1-5H,6H2,(H2,13,16);1-5H,6,13H2,(H2,14,17);1H4.
What are the key properties of methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine?
methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine has a molecular weight of 496.54 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-nitro-5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridin-2-amine;5-pyridin-4-yl-7H-pyrrolo[3,4-b]pyridine-2,3-diamine is sourced from PubChem (CID 159811248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).