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

C22H24FN7O2 — CID 67994967

IUPAC2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(N)CC3)c(F)c2)n1
InChIInChI=1S/C22H24FN7O2/c1-28(17-3-2-10-25-14-17)21-7-6-20(30(31)32)22(27-21)26-16-4-5-19(18(23)13-16)29-11-8-15(24)9-12-29/h2-7,10,13-15H,8-9,11-12,24H2,1H3,(H,26,27)
InChIKeyBRWKNQNNRDTVLM-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.96
Rot. Bonds6

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

2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (PubChem CID 67994967) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
PubChem CID67994967
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(N)CC3)c(F)c2)n1
InChIInChI=1S/C22H24FN7O2/c1-28(17-3-2-10-25-14-17)21-7-6-20(30(31)32)22(27-21)26-16-4-5-19(18(23)13-16)29-11-8-15(24)9-12-29/h2-7,10,13-15H,8-9,11-12,24H2,1H3,(H,26,27)
InChIKeyBRWKNQNNRDTVLM-UHFFFAOYSA-N
XLogP3.96
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (CID 67994967) is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is CN(c1cccnc1)c1ccc([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-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The InChIKey is BRWKNQNNRDTVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-28(17-3-2-10-25-14-17)21-7-6-20(30(31)32)22(27-21)26-16-4-5-19(18(23)13-16)29-11-8-15(24)9-12-29/h2-7,10,13-15H,8-9,11-12,24H2,1H3,(H,26,27).
What are the key properties of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine has a molecular weight of 437.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is sourced from PubChem (CID 67994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).