2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C17H21FN6O2 — CID 67995077

IUPAC2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(N)CC3)c(F)c2)n1
InChIInChI=1S/C17H21FN6O2/c1-20-16-5-4-15(24(25)26)17(22-16)21-12-2-3-14(13(18)10-12)23-8-6-11(19)7-9-23/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22)
InChIKeyASIXCQKAEZUTDD-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.84
Rot. Bonds5

About 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 67995077) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID67995077
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(N)CC3)c(F)c2)n1
InChIInChI=1S/C17H21FN6O2/c1-20-16-5-4-15(24(25)26)17(22-16)21-12-2-3-14(13(18)10-12)23-8-6-11(19)7-9-23/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22)
InChIKeyASIXCQKAEZUTDD-UHFFFAOYSA-N
XLogP2.84
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 67995077) is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(N)CC3)c(F)c2)n1.
What is the InChIKey of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is ASIXCQKAEZUTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-20-16-5-4-15(24(25)26)17(22-16)21-12-2-3-14(13(18)10-12)23-8-6-11(19)7-9-23/h2-5,10-11H,6-9,19H2,1H3,(H2,20,21,22).
What are the key properties of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 360.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 67995077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).