N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine

C25H27FN6O — CID 163789461

IUPACN-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine
SMILESCC(c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)CC3OC3N4)ncn2)CC1
InChIInChI=1S/C25H27FN6O/c1-16(17-2-4-19(26)5-3-17)31-8-10-32(11-9-31)24-14-23(27-15-28-24)29-20-6-7-21-18(12-20)13-22-25(30-21)33-22/h2-7,12,14-16,22,25,30H,8-11,13H2,1H3,(H,27,28,29)
InChIKeyMVKBQPPVJFKAIS-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.94
Rot. Bonds5

About N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine

N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine (PubChem CID 163789461) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine.

Molecular Properties

Compound NameN-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine
PubChem CID163789461
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC NameN-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine
SMILESCC(c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)CC3OC3N4)ncn2)CC1
InChIInChI=1S/C25H27FN6O/c1-16(17-2-4-19(26)5-3-17)31-8-10-32(11-9-31)24-14-23(27-15-28-24)29-20-6-7-21-18(12-20)13-22-25(30-21)33-22/h2-7,12,14-16,22,25,30H,8-11,13H2,1H3,(H,27,28,29)
InChIKeyMVKBQPPVJFKAIS-UHFFFAOYSA-N
XLogP3.94
TPSA68.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine?
The IUPAC name of N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine (CID 163789461) is N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine.
What is the SMILES notation for N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine?
The canonical SMILES for N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine is CC(c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)CC3OC3N4)ncn2)CC1.
What is the InChIKey of N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine?
The InChIKey is MVKBQPPVJFKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16(17-2-4-19(26)5-3-17)31-8-10-32(11-9-31)24-14-23(27-15-28-24)29-20-6-7-21-18(12-20)13-22-25(30-21)33-22/h2-7,12,14-16,22,25,30H,8-11,13H2,1H3,(H,27,28,29).
What are the key properties of N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine?
N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine has a molecular weight of 446.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine is sourced from PubChem (CID 163789461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).