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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Related Compounds

CID 3778834
CID 3778834
CID 3146301
CID 3146301
CID 2848979
CID 2848979
CID 3272115
CID 3272115
CID 3591384
CID 3591384
CID 261538
CID 261538
CID 2928799
CID 2928799
CID 2741355
CID 2741355
CID 2848730
CID 2848730
CID 3422288
CID 3422288
CID 3432411
CID 3432411
CID 3732306
CID 3732306

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).