N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine

C24H22FN7O2 — CID 22538480

IUPACN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine
SMILESCc1ccc2c(Nc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C24H22FN7O2/c1-16-9-10-17-19(28-16)6-4-7-20(17)29-23-22(32(33)34)24(27-15-26-23)31-13-11-30(12-14-31)21-8-3-2-5-18(21)25/h2-10,15H,11-14H2,1H3,(H,26,27,29)
InChIKeyICFKGZASSADUJS-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.45
Rot. Bonds5

About N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine

N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine (PubChem CID 22538480) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine.

Molecular Properties

Compound NameN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine
PubChem CID22538480
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC NameN-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine
SMILESCc1ccc2c(Nc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C24H22FN7O2/c1-16-9-10-17-19(28-16)6-4-7-20(17)29-23-22(32(33)34)24(27-15-26-23)31-13-11-30(12-14-31)21-8-3-2-5-18(21)25/h2-10,15H,11-14H2,1H3,(H,26,27,29)
InChIKeyICFKGZASSADUJS-UHFFFAOYSA-N
XLogP4.45
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine?
The IUPAC name of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine (CID 22538480) is N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine.
What is the SMILES notation for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine?
The canonical SMILES for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine is Cc1ccc2c(Nc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])cccc2n1.
What is the InChIKey of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine?
The InChIKey is ICFKGZASSADUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-16-9-10-17-19(28-16)6-4-7-20(17)29-23-22(32(33)34)24(27-15-26-23)31-13-11-30(12-14-31)21-8-3-2-5-18(21)25/h2-10,15H,11-14H2,1H3,(H,26,27,29).
What are the key properties of N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine?
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine has a molecular weight of 459.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-5-amine is sourced from PubChem (CID 22538480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).