N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine

C20H26FN7O2 — CID 67995714

IUPACN-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
SMILESNC1CCN(c2ccc(Nc3nc(N4CCNCC4)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H26FN7O2/c21-16-13-15(1-2-17(16)26-9-5-14(22)6-10-26)24-20-18(28(29)30)3-4-19(25-20)27-11-7-23-8-12-27/h1-4,13-14,23H,5-12,22H2,(H,24,25)
InChIKeyDMAYOAFDLVAWFB-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.21
Rot. Bonds5

About N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine

N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine (PubChem CID 67995714) has the molecular formula C20H26FN7O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
PubChem CID67995714
Molecular FormulaC20H26FN7O2
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC NameN-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
SMILESNC1CCN(c2ccc(Nc3nc(N4CCNCC4)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C20H26FN7O2/c21-16-13-15(1-2-17(16)26-9-5-14(22)6-10-26)24-20-18(28(29)30)3-4-19(25-20)27-11-7-23-8-12-27/h1-4,13-14,23H,5-12,22H2,(H,24,25)
InChIKeyDMAYOAFDLVAWFB-UHFFFAOYSA-N
XLogP2.21
TPSA112.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.21
H-Bond Donors ≤ 53
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 N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine (CID 67995714) is N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine is NC1CCN(c2ccc(Nc3nc(N4CCNCC4)ccc3[N+](=O)[O-])cc2F)CC1.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The InChIKey is DMAYOAFDLVAWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2/c21-16-13-15(1-2-17(16)26-9-5-14(22)6-10-26)24-20-18(28(29)30)3-4-19(25-20)27-11-7-23-8-12-27/h1-4,13-14,23H,5-12,22H2,(H,24,25).
What are the key properties of N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine?
N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine has a molecular weight of 415.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine is sourced from PubChem (CID 67995714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).